Although the X-D and X-H span>bond distances are very slightly different, I don't know > any program that can calculate that difference. The optimizations > are done in the Born-Oppenheimer approximation and the mass of the > nuclei are not taken into account, only their charge. As far as I > know (and as far as all QM software know) deuterium and protium have > the same charge, so no reoptimization is necessary. Anyway, the > error of the theoretical method is way bigger than the difference in > the real bond lengths.

div>

Maybe this is a good opportunity to recommend an > essay by Simmons and Hartwig that just appeared in ACIE regarding > the analysis of the KIE for inter and intramolecular competition, an > issue that has been overlooked an has been the root of more than one > error:
Angewandte Chemie International > Edition 2012, 51, 3066–3072.

style="clear: left; "> >

> title="url_ver=Z39.88-2004&ctx_ver=Z39.88-2004&rfr_id=info > %3Asid%2Fzotero.org%3A2&rft_id=info%3Adoi%2F10.1002%2Fanie. > 201107334&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx > %3Ajournal&rft.genre=article&rft.atitle=On%20the > %20Interpretation%20of%20Deuterium%20Kinetic%20Isotope%20Effects%20in > %20C%EF%A3%BFH%20Bond%20Functionalizations%20by%20Transition > %E2%80%90Metal%20Complexes&rft.jtitle=Angewandte%20Chemie > %20International > %20Edition&rft.volume=51&rft.issue=13&rft.aufirst=Eric > %20M&rft.aulast=Simmons&rft.au=Eric%20M > %20Simmons&rft.au=John%20F > %20Hartwig > & > ;rft > .date > = > 2012 > -03 > -26 > & > ;rft > .pages > = > 3066 > -3072&rft.spage=3066&rft.epage=3072&rft.issn=1521-3773"> >

div>Best,
Sebastian.

dir="ltr">

style="font-weight:bold;">From: Jaccob Madhavan > chemjaccob(~)yahoo.co.in <owner-chemistry~!~ccl.net>
> To: "Kozuch, > Sebastian " <kozuchs~!~yahoo.com>
Sent: Thursday, March 29, 2012 5:26 PM
> Subject: CCL: > calcualtion of kinetic isotopic effect values

>
Sent to CCL by: "Jaccob Madhavan" [chemjaccob _ > yahoo.co.in]
Dear Friends,

Greetings! For the calculation > of kinetic isotopic effect(KIE) values, optimization with deutrium > is needed or only frequency calcualtion is enough. Any help in this > regard will be highily appreciated.

with best > regards
Jaccob

-= This is automatically added to > each message by the mailing script =-
To recover the email > address of the author of the message, please change
the strange > characters on the top line to the ~!~ sign. You can also
look up > the X-Original-From: line in the mail header.

E-mail to > subscribers: CHEMISTRY~!~ccl.net or use:
>

E-mail to administrators: href="mailto:CHEMISTRY-REQUEST~!~ccl.net">CHEMISTRY-REQUEST~! > ~ccl.net or use
http://www.ccl.net/cgi-bin/ccl/send_ccl_message a>
>

Before posting, check wait time at: http:// > www.ccl.net

If your mail bounces from CCL with 5.7.1 error, > check:
http://www.ccl.net/ > spammers.txt

From owner-chemistry@ccl.net Fri Mar 30 03:10:00 2012 From: "j j robinson jameschums(~)yahoo.com" To: CCL Subject: CCL: Possible questions - Message-Id: <-46598-120329180209-1316-8MzqK1nfpJreiHH4iB4Pzw]*[server.ccl.net> X-Original-From: j j robinson Content-Type: multipart/alternative; boundary="-2114655128-1282256063-1333058518=:63350" Date: Thu, 29 Mar 2012 15:01:58 -0700 (PDT) MIME-Version: 1.0 Sent to CCL by: j j robinson [jameschums===yahoo.com] ---2114655128-1282256063-1333058518=:63350 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Hi Sanjay,=0A=0AThis can be difficult, but you must ask questions where you= know that the candidate can only respond correctly if they understand the = question. For instance a question like "Are MP2 calculation results consist= ent with Variational Theroem"? will demonstrate knowledge and understanding= of some theory. Also, when I have interviewed people I ask about what soft= ware they are familiar with, why they did computational/modelling studies. = Motivation is important too, ask what inspires them to keyboard bash and st= rain eyes waiting for a 15 days calculation. Also don't stick to computatio= nal things, do they have any coding skills, ever used clustering, QSAR, bui= lt a protein, bionformatics, material science..and I personally think a goo= d science foundation is essential..have they ever synthesised a compound. H= ave they run an NMR or an HPLC? Do they understand physics, biology, chemis= try, maths..Only you know if you want a chemist, programmer, ab-initio expe= rt..your questions should be aimed at identifying the the best candidate for what y= ou want in a candidate..so ask yourself first..what am I looking for in a c= andidate. Suitable questions will then follow, I suspect. =0A=A0 =0A=0AJ J = Robinson - personal email - opinions are personal only.=0A=0A=0A___________= _____________________=0A From: Sanjay Bharathwaj computationalchemist.:.gma= il.com =0ATo: "Robinson, James " =0ASent: Thursday, March 29, 2012 6:39 PM=0ASubject: CCL: Pos= sible questions?=0A =0A=0ADear All,=0A=0AI have been invited recently to co= nduct a=0Ajob interview based on computational chemistry=0Afor a start-up c= ompany where the role is to conduct research=0Abased on computational techn= iques.=0A=0AI have something on my mind, but i would like you all to=0Ashar= e possible=A0technical questions in computational chemistry, that one=A0=0A= can use to handle PHD candidates. (apart from asking them to explain their = work)=0A=0AThanks in Advance=0ADr. Sanjay.,=A0=0A-- =0ARegards,=0ADr. Sanja= y Bharathwaj Kumar,=0ADharmendra Institute of Technology,=0AIndia. ---2114655128-1282256063-1333058518=:63350 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable

Hi S= anjay,

This can be difficult, but you must ask questions where you k= now that the candidate can only respond correctly if they understand the qu= estion. For instance a question like "Are MP2 calculation results consisten= t with Variational Theroem"? will demonstrate knowledge and understanding o= f some theory. Also, when I have interviewed people I ask about what softwa= re they are familiar with, why they did computational/modelling studies. Mo= tivation is important too, ask what inspires them to keyboard bash and stra= in eyes waiting for a 15 days calculation. Also don't stick to computationa= l things, do they have any coding skills, ever used clustering, QSAR, built= a protein, bionformatics, material science..and I personally think a good = science foundation is essential..have they ever synthesised a compound. Have they run an NMR or an HPLC? Do they understand physics, bio= logy, chemistry, maths..Only you know if you want a chemist, programmer, ab= -initio expert..your questions should be aimed at identifying the the best = candidate for what you want in a candidate..so ask yourself first..what am = I looking for in a candidate. Suitable questions will then follow, I suspec= t.

J J Robinson - personal email - opinions are p= ersonal only.

From: Sanjay Bharathwaj computationalchemist.:.g= mail.com <owner-chemistry]*[ccl.net>
To: "Robinson, James " <jameschums]*[yahoo.com&= gt;
Sent: Thursday, March 29,= 2012 6:39 PM
Subject:= CCL: Possible questions?

=0A

Dear All,

I have been= invited recently to conduct a

job interview based on = computational chemistry

for a start-up company where t= he role is to conduct research

=0A

based on computation= al techniques.

I have someth= ing on my mind, but i would like you all to

share poss= ible technical questions in computational chemistry, that one =0A

can use to handle PHD candidates. (apart from asking = them to explain their work)

= Thanks in Advance

Dr. Sanjay.,

--
Regards,
Dr. Sanjay Bharathwaj Kumar,
=0ADharmendra Institu= te of Technology,
India.
=0A

---2114655128-1282256063-1333058518=:63350-- From owner-chemistry@ccl.net Fri Mar 30 04:59:01 2012 From: "Rakesh Kumar rakesh.kumar[]execs.com" To: CCL Subject: CCL: OntoMine- Software - For toxicity prediction of chemicals. Message-Id: <-46599-120330045418-25543-0V6HxAoqYkc5lVQ12Cluyw**server.ccl.net> X-Original-From: "Rakesh Kumar" Date: Fri, 30 Mar 2012 04:54:17 -0400 Sent to CCL by: "Rakesh Kumar" [rakesh.kumar . execs.com] Systems Biology India Pvt. Ltd. presents its chemoinformatics software "OntoMine" for toxicity prediction of chemical compounds. Toxicity prediction is a very critical step in chemical safety, which can enormously reduce cost by ethically, economically and timely way. OntoMine allows you to screen compounds by checking for various classes and subclasses of toxicity. OntoMine can predict different types of toxicity, few example classes are given below. 1. Systemic Toxicity- QT Elongation- TorsadesDePointes 2. Neurotoxicity, Hepatotoxicity, Nephrotoxicity 3. Genetic Toxicity- Carcinogenecity, Mutagenecity 4. Off-Target Effects- hERG and Cytochrome p450 5. Reproductive Toxicity 6. Acute Toxicity 7. Carcinogenicity 8. Cytotoxicity 9. Eye Irritancy 10. Immunotoxicity o Immuno Supressant o AutoImmune Diseases 11. Mutagenesis and Genetic Toxicity o Genotoxicity o Mutagenicity 12. Reproductive Toxicity o Developmental Toxicity o Female Reproductive Toxins o Male Reproductive Toxins o Teratogenicity o Embryo Toxicity 13. Respiratory Toxins o Pulmonary Toxicity o Nasal Irritancy Our toxicity prediction knowledgebase cover a very extensive set of toxicity prediction classes, with the used training set molecules being diverse in functional group features. Other modules like Drug targets, Pharmacological actions, biological process, ADME are also available in Ontomine. Case study, factsheet and web demonstration for OntoMine is available. Please contact the undersigned for more information on OntoMine. Mr. Rakesh Kumar Systems Biology Worldwide Ltd. Frankfurter Ring 150, D-80807 Mnchen, Germany Tel (direct):- +49-15737459428 Email: - rakesh.kumar%%sbw.fi Web: - www.sbw.fi From owner-chemistry@ccl.net Fri Mar 30 14:01:00 2012 From: "raphael martinez raphaelmartinez1983-.-gmail.com" To: CCL Subject: CCL: remote computational chemistry computer access Message-Id: <-46600-120330135912-15835-3FGNnPUlwe5pwOlFssdnsQ]-[server.ccl.net> X-Original-From: raphael martinez Content-Type: multipart/alternative; boundary=f46d043c7c1c504b0004bc799863 Date: Fri, 30 Mar 2012 12:58:59 -0500 MIME-Version: 1.0 Sent to CCL by: raphael martinez [raphaelmartinez1983###gmail.com] --f46d043c7c1c504b0004bc799863 Content-Type: text/plain; charset=ISO-8859-1 Hello everyone, I am not a computer geek, but I have a decent desktop computer running couple of computational chemistry calculations. The computer has ubuntu installed. I will be away from my office couple of weeks and I wish I could keep doing my calculations while I am away. can anyone recommend me a good way to have remote access to my computer in order for me to keep submitting my calculations? could be free or paid software, I just want to be able to acess the computer, check on the calculation, and submit new ones if necessary. I would say that graphical access would be nice, but not necessary, I guess. Thanks in advance for all the suggestions. All best Raphael --f46d043c7c1c504b0004bc799863 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Hello everyone,
I am not a computer geek, but I have a decent desktop c= omputer running couple of computational chemistry calculations. The compute= r has ubuntu installed. I will be away from my office couple of weeks and I= wish I could keep doing my calculations while I am away. can anyone recomm= end me a good way to have remote access to my computer in order for me to k= eep submitting my calculations? could be free or paid software, I just want= to be able to acess the computer, check on the calculation, and submit new= ones if necessary. I would say that graphical access would be nice, but no= t necessary, I guess. Thanks in advance for all the suggestions.

All best

Raphael
--f46d043c7c1c504b0004bc799863-- From owner-chemistry@ccl.net Fri Mar 30 14:35:00 2012 From: "Arun Kumar Subramanian aksub007=-=gmail.com" To: CCL Subject: CCL: how much homology models could be trusted for looking at the dynamic comparisons. Message-Id: <-46601-120330140016-19120-i/kfCa5cD/vluDe5p8mvbw__server.ccl.net> X-Original-From: Arun Kumar Subramanian Content-Type: multipart/alternative; boundary=14dae9d2f66c51aa3804bc799c4f Date: Fri, 30 Mar 2012 23:29:45 +0530 MIME-Version: 1.0 Sent to CCL by: Arun Kumar Subramanian [aksub007],[gmail.com] --14dae9d2f66c51aa3804bc799c4f Content-Type: text/plain; charset=ISO-8859-1 Dear CCL Users, I am trying to see if homology model of a GPCR could be trusted in order to compare the low frequency motions with other homologous proteins for which crystal structures are available. The template sequence has 37% similarity and hence I thought of proceeding further because most (almost all) of the reported homology models of GPCR are only around this value. I would guess, if any bias should show up, it should stem out from the fact that the fold is simply borrowed from the template and/or the differences in side chain orientations. I am thinking of reducing this bias via unrestricted, explicitly solvated MD simulations using the built homology models or with back bone restrictions, for around 2-3 ns or upto 5 ns, such that the side chain orientations could be treated in a better manner. Then, I plan to compare those with the crystal structures on the properties of their collective motions or the low frequency movements. Any suggestions if this will work out? or any experience in similar lines? welcome to share with me. Thanks. Sincerely, ArunKumar. S. --14dae9d2f66c51aa3804bc799c4f Content-Type: text/html; charset=ISO-8859-1

Dear CCL Users,

I am trying to see if homology model of a GPCR could be trusted in order to compare the low frequency motions with other homologous proteins for which crystal structures are available. The template sequence has 37% similarity and hence I thought of proceeding further because most (almost all) of the reported homology models of GPCR are only around this value. I would guess, if any bias should show up, it should stem out from the fact that the fold is simply borrowed from the template and/or the differences in side chain orientations. I am thinking of reducing this bias via unrestricted, explicitly solvated MD simulations using the built homology models or with back bone restrictions, for around 2-3 ns or upto 5 ns, such that the side chain orientations could be treated in a better manner. Then, I plan to compare those with the crystal structures on the properties of their collective motions or the low frequency movements. Any suggestions if this will work out? or any experience in similar lines? welcome to share with me.

Thanks.

Sincerely,

ArunKumar. S.
--14dae9d2f66c51aa3804bc799c4f-- From owner-chemistry@ccl.net Fri Mar 30 15:18:00 2012 From: "=?ISO-8859-1?Q?Mart=EDn_Lavecchia?= lavecchia]-[gmail.com" To: CCL Subject: CCL: remote computational chemistry computer access Message-Id: <-46602-120330151522-26078-jVWJv+MbWzSFSRqCVQK7DQ,server.ccl.net> X-Original-From: =?ISO-8859-1?Q?Mart=EDn_Lavecchia?= Content-Type: multipart/alternative; boundary=20cf307ac3f31bab9004bc7aa9e2 Date: Fri, 30 Mar 2012 16:14:55 -0300 MIME-Version: 1.0 Sent to CCL by: =?ISO-8859-1?Q?Mart=EDn_Lavecchia?= [lavecchia:_:gmail.com] --20cf307ac3f31bab9004bc7aa9e2 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Hi Raphael, an option is TeamViewer, http://www.teamviewer.com. It is free, easy to setup and works even behind a firewall. but if you can open ports, I recomend SSH. best regards Mart=EDn Lavecchia Centro de Qu=EDmica Inorg=E1nica Universidad Nacional de La Plata - CONICET Argentina 2012/3/30 raphael martinez raphaelmartinez1983-.-gmail.com < owner-chemistry::ccl.net> > Hello everyone, > I am not a computer geek, but I have a decent desktop computer running > couple of computational chemistry calculations. The computer has ubuntu > installed. I will be away from my office couple of weeks and I wish I cou= ld > keep doing my calculations while I am away. can anyone recommend me a goo= d > way to have remote access to my computer in order for me to keep submitti= ng > my calculations? could be free or paid software, I just want to be able t= o > acess the computer, check on the calculation, and submit new ones if > necessary. I would say that graphical access would be nice, but not > necessary, I guess. Thanks in advance for all the suggestions. > > All best > > Raphael > --20cf307ac3f31bab9004bc7aa9e2 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Hi Raphael,
an option is TeamViewer, http://www.teamviewer.com. It is free, easy to setup and works even = behind a firewall.
but if you can open ports, I recomend SSH.
best re= gards

Mart=EDn Lavecchia

Centro de Qu=EDmica Inorg=E1nica
Universid= ad Nacional de La Plata - CONICET
Argentina

2012/3/30 raphael martinez raphaelmartinez1983-.-gmail.com <owner-chemistry::ccl.net>

Hello everyone,
I am not a computer geek= , but I have a decent desktop computer running couple of computational chem= istry calculations. The computer has ubuntu installed. I will be away from = my office couple of weeks and I wish I could keep doing my calculations whi= le I am away. can anyone recommend me a good way to have remote access to m= y computer in order for me to keep submitting my calculations? could be fre= e or paid software, I just want to be able to acess the computer, check on = the calculation, and submit new ones if necessary. I would say that graphic= al access would be nice, but not necessary, I guess. Thanks in advance for = all the suggestions.

All best

Raphael<= br>

--20cf307ac3f31bab9004bc7aa9e2-- From owner-chemistry@ccl.net Fri Mar 30 16:49:00 2012 From: "=?iso-8859-1?Q?J=FCrgen_Gr=E4fenstein?= jurgen##chalmers.se" To: CCL Subject: CCL: Possible questions? Message-Id: <-46603-120330040903-5816-cIJXanajna8XTEPZRTYTjQ()server.ccl.net> X-Original-From: =?iso-8859-1?Q?J=FCrgen_Gr=E4fenstein?= Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="iso-8859-1" Date: Fri, 30 Mar 2012 10:08:53 +0200 MIME-Version: 1.0 (Apple Message framework v1084) Sent to CCL by: =?iso-8859-1?Q?J=FCrgen_Gr=E4fenstein?= [jurgen+*+chalmers.se] Dear Sanjay, Have you made sure that none of the candidates is a CCL subscriber? :-) Best regards, Jürgen On Mar 29, 2012, at 6:39 PM, Sanjay Bharathwaj computationalchemist.:.gmail.com wrote: > Dear All, > > I have been invited recently to conduct a > job interview based on computational chemistry > for a start-up company where the role is to conduct research > based on computational techniques. > > I have something on my mind, but i would like you all to > share possible technical questions in computational chemistry, that one > can use to handle PHD candidates. (apart from asking them to explain their work) > > Thanks in Advance > Dr. Sanjay., > > -- > Regards, > Dr. Sanjay Bharathwaj Kumar, > Dharmendra Institute of Technology, > India. From owner-chemistry@ccl.net Fri Mar 30 17:24:00 2012 From: "Cristina Ramirez farmramirez\a/yahoo.com.ar" To: CCL Subject: CCL: MOs in top_grid Message-Id: <-46604-120330090854-21120-av8WFMVL7/HM2T0v22/sZA-.-server.ccl.net> X-Original-From: "Cristina Ramirez" Date: Fri, 30 Mar 2012 09:08:48 -0400 Sent to CCL by: "Cristina Ramirez" [farmramirez-#-yahoo.com.ar] Good morning. I'm using Topmod to calculate the ELF, and at the "top_grid" step I get this message: "number of molecular orbitals too large. set maxorb to 389 and recompile". 389 is my system's number of MOs. Can anyone tell me where should I change this maxorb comand? It's not on the makefile or the runtest file. Thank you very much for any help. Cristina farmramirez__yahoo.com.ar From owner-chemistry@ccl.net Fri Mar 30 17:58:00 2012 From: "Thiago Correra tcorrera^iq.usp.br" To: CCL Subject: CCL: remote computational chemistry computer access Message-Id: <-46605-120330163028-10998-zIgGg+mGKfl+DFtBNHoIyQ]|[server.ccl.net> X-Original-From: Thiago Correra Content-Disposition: inline Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1; DelSp="Yes"; format="flowed" Date: Fri, 30 Mar 2012 17:30:15 -0300 MIME-Version: 1.0 Sent to CCL by: Thiago Correra [tcorrera .. iq.usp.br] Hi Raphael, I would recommend putty and Xming for graphical access if your client is running Windows OS. http://www.putty.org/ http://sourceforge.net/projects/xming/?_test=b You can find a setup guide here: http://taggi.cse.unsw.edu.au/FAQ/Accessing_CSE_login_servers Best regards, Thiago Correra Doutorando/Ph.D Candidate Instituto de Química, Universidade de São Paulo - Brasil. Av. Prof. Lineu Prestes, 748 - Butantã - São Paulo - SP Sala 450 - B4S - Cep:05508-900 - tel. +55-11-3091-9167 Citando "Martín Lavecchia lavecchia]-[gmail.com" : > Hi Raphael, > an option is TeamViewer, http://www.teamviewer.com. It is free, easy to > setup and works even behind a firewall. > but if you can open ports, I recomend SSH. > best regards > > Martín Lavecchia > > Centro de Química Inorgánica > Universidad Nacional de La Plata - CONICET > Argentina > > > > 2012/3/30 raphael martinez raphaelmartinez1983-.-gmail.com < > owner-chemistry[A]ccl.net> > >> Hello everyone, >> I am not a computer geek, but I have a decent desktop computer running >> couple of computational chemistry calculations. The computer has ubuntu >> installed. I will be away from my office couple of weeks and I wish I could >> keep doing my calculations while I am away. can anyone recommend me a good >> way to have remote access to my computer in order for me to keep submitting >> my calculations? could be free or paid software, I just want to be able to >> acess the computer, check on the calculation, and submit new ones if >> necessary. I would say that graphical access would be nice, but not >> necessary, I guess. Thanks in advance for all the suggestions. >> >> All best >> >> Raphael >> > Thiago Correra Doutorando/Ph.D Candidate Instituto de Química, Universidade de São Paulo - Brasil. Av. Prof. Lineu Prestes, 748 - Butantã - São Paulo - SP Sala 450 - B4S - Cep:05508-900 - tel. +55-11-3091-9167 From owner-chemistry@ccl.net Fri Mar 30 18:33:00 2012 From: "David A Mannock dmannock++ualberta.ca" To: CCL Subject: CCL: remote computational chemistry computer access Message-Id: <-46606-120330172855-2258-x+HMItjyOYl2w3JCUmPTjg[*]server.ccl.net> X-Original-From: David A Mannock Content-Type: multipart/alternative; boundary=f46d042c6b836014c604bc7c861d Date: Fri, 30 Mar 2012 15:28:43 -0600 MIME-Version: 1.0 Sent to CCL by: David A Mannock [dmannock[*]ualberta.ca] --f46d042c6b836014c604bc7c861d Content-Type: text/plain; charset=ISO-8859-1 Raphael, you can tunnel in with RealVNC (viewer only) from your laptop. Get your IT person to set this up as a lot of it is counter intuitive. You do not need the whole VNC package, just the viewer. This will allow you to see your Ubuntu desktop. David On Fri, Mar 30, 2012 at 11:58 AM, raphael martinez raphaelmartinez1983-.- gmail.com wrote: > Hello everyone, > I am not a computer geek, but I have a decent desktop computer running > couple of computational chemistry calculations. The computer has ubuntu > installed. I will be away from my office couple of weeks and I wish I could > keep doing my calculations while I am away. can anyone recommend me a good > way to have remote access to my computer in order for me to keep submitting > my calculations? could be free or paid software, I just want to be able to > acess the computer, check on the calculation, and submit new ones if > necessary. I would say that graphical access would be nice, but not > necessary, I guess. Thanks in advance for all the suggestions. > > All best > > Raphael > --f46d042c6b836014c604bc7c861d Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Raphael, you can tunnel in with RealVNC (viewer only) from your laptop. Get= your IT person to set this up as a lot of it is counter intuitive. You do = not need the whole VNC package, just the viewer. This will allow you to see= your Ubuntu desktop. David

On Fri, Mar 30, 2012 at 11:58 AM, raphael ma= rtinez raphaelmartinez1983-.-gmail.com <owner-chemist= ry,ccl.net> wrote:

Hello everyone,
I am not a computer geek= , but I have a decent desktop computer running couple of computational chem= istry calculations. The computer has ubuntu installed. I will be away from = my office couple of weeks and I wish I could keep doing my calculations whi= le I am away. can anyone recommend me a good way to have remote access to m= y computer in order for me to keep submitting my calculations? could be fre= e or paid software, I just want to be able to acess the computer, check on = the calculation, and submit new ones if necessary. I would say that graphic= al access would be nice, but not necessary, I guess. Thanks in advance for = all the suggestions.

All best

Raphael<= br>

--f46d042c6b836014c604bc7c861d-- From owner-chemistry@ccl.net Fri Mar 30 19:08:00 2012 From: "Pablo Vitoria Garcia qibvigap%x%lg.ehu.es" To: CCL Subject: CCL: remote computational chemistry computer access Message-Id: <-46607-120330175624-25296-CJaga5izG+EO1pUOXvtSPQ-$-server.ccl.net> X-Original-From: Pablo Vitoria Garcia Content-Disposition: inline Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=UTF-8; DelSp="Yes"; format="flowed" Date: Fri, 30 Mar 2012 23:56:07 +0200 MIME-Version: 1.0 Sent to CCL by: Pablo Vitoria Garcia [qibvigap[A]lg.ehu.es] Hi Raphael, A good option without graphical access is ssh, because I guess the ssh-server is already installed (or easily installed) in Ubuntu. I use it very often. When I need graphics, I use NX. On the client side I use the NoMachine NX client (http://www.nomachine.com/), and on the server side freenx (since it is GPL and has no connection limits); but you could also use the No Machine Free Linux version, limited to 2 connections and 2 users. Cheers Pablo "raphael martinez raphaelmartinez1983-.-gmail.com" ha escrito: > Hello everyone, > I am not a computer geek, but I have a decent desktop computer running > couple of computational chemistry calculations. The computer has ubuntu > installed. I will be away from my office couple of weeks and I wish I could > keep doing my calculations while I am away. can anyone recommend me a good > way to have remote access to my computer in order for me to keep submitting > my calculations? could be free or paid software, I just want to be able to > acess the computer, check on the calculation, and submit new ones if > necessary. I would say that graphical access would be nice, but not > necessary, I guess. Thanks in advance for all the suggestions. > > All best > > Raphael > -- ******************************** Pablo Vitoria Garcia Servicios Generales de Rayos X Universidad del PaÃs Vasco (UPV/EHU) Fac. Ciencia y TecnologÃa, Edificio CD3 c/ Barrio Sarriena s/n, 48940 Leioa (Bizkaia) Tfno. +34 946015334 Fax +34 946013500 ********************************