From owner-chemistry@ccl.net Tue Nov 17 12:43:01 2020 From: "Pezhman Zarabadi-Poor pzarabadip-$-gmail.com" To: CCL Subject: CCL: Chargemol error Message-Id: <-54222-201117124141-6655-2m9IVK4Vkg2A2IFsMvwTvg+/-server.ccl.net> X-Original-From: Pezhman Zarabadi-Poor Content-Type: multipart/alternative; boundary="00000000000077713f05b45101c7" Date: Tue, 17 Nov 2020 17:41:22 +0000 MIME-Version: 1.0 Sent to CCL by: Pezhman Zarabadi-Poor [pzarabadip/a\gmail.com] --00000000000077713f05b45101c7 Content-Type: text/plain; charset="UTF-8" Hi Cesar, I suspect that you are omitting backslash (/) in your input file when declaring the path to your atomic density files. I hope it helps. Best regards, Pezhman -- Dr. Pezhman Zarabadi-Poor Research Associate Department of Chemistry University of Bath Bath BA2 7AY United Kingdom Google Scholar Profile GitHub LinkedIn On Sat, Nov 14, 2020 at 9:40 PM Cesar Alejandro Urbina Blanco cesaralejandro.urbinablanco_+_ugent.be wrote: > > Sent to CCL by: "Cesar Alejandro Urbina Blanco" > [cesaralejandro.urbinablanco#ugent.be] > Hi there, > > I recently tried to use chargemol to compute charges of my molecules but > while trying to run the tutorial molecules the program gave me the > following error > > c2_008_008_008_500_100.txt > > > Could not find a suitable reference density. Program will terminate. > > Can somebody please help? > Cheers > Csar> > > -- Dr. Pezhman Zarabadi-Poor Research Associate Department of Chemistry University of Bath Bath BA2 7AY United Kingdom Google Scholar Profile GitHub LinkedIn --00000000000077713f05b45101c7 Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
Hi Cesar,

I suspect th= at you are omitting=C2=A0backslash=C2=A0(/) in your input file when=C2=A0de= claring the path to your atomic density files.
I hope it helps.

Best regards,
Pezhman

--

=09 =09 =09 =09

=09 =09 =09 =09

Dr. Pezhman Zarabadi-Poor

Research Associate
Depa= rtment of Chemistry
University of Bath
Bath BA2 7AY
United Kingdom

<= div>

On Sat, Nov 14, 2020 at 9:40 PM Cesar Alejandro Urbina Blan= co cesaralejandro.urbinablanco_+_ugent.be &= lt;owner-chemistry~!~ccl.net&g= t; wrote:

Sent to CCL by: "Cesar Alejandro Urbina Blanco" [cesaralejandro.u= rbinablanco#ugent.be]
Hi there,

I recently tried to use chargemol to compute charges of my molecules but while trying to run the tutorial molecules the program gave me the
following error

=C2=A0c2_008_008_008_500_100.txt=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 = =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2= =A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 = =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2= =A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 = =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2= =A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 = =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2= =A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0
=C2=A0Could not find a suitable reference density. Program will terminate.<= br>
Can somebody please help?
Cheers
Csar



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--

=09 =09 =09 =09

=09 =09 =09 =09

Dr. Pezhman Zarabadi-Poor

Research Associate
Depar= tment of Chemistry
University of Ba= th
Bath BA2 7AY
United Kingdom


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--00000000000077713f05b45101c7-- From owner-chemistry@ccl.net Tue Nov 17 14:49:00 2020 From: "Fedor Goumans goumans . scm.com" To: CCL Subject: CCL: Amsterdam Modeling Suite 2020 released Message-Id: <-54223-201117035943-32249-guteVaMOawWJie7H0rW++g:server.ccl.net> X-Original-From: "Fedor Goumans" Date: Tue, 17 Nov 2020 03:59:39 -0500 Sent to CCL by: "Fedor Goumans" [goumans[*]scm.com] Dear computational chemists, The SCM team proudly announced our new release of the Amsterdam Modeling Suite, AMS2020. Some exciting new features include - for the full release notes see https://www.scm.com/AMS2020 - ADF integration with AMS driver, enabling more efficient and advanced PES exploration - G0W0 in ADF - Machine Learning potentials including ANI-1ccx and ANI-2x - Electric fields and point charges for molecules, 1D, and 2D periodic systems with DFT, DFTB, and MOPAC - QM/MM and multi-layer calculations for any periodicity - ReaxFF for 1D and 2D periodic systems, easier charge constraints - Handling more complex solution behavior with COSMO-RS - Improved thermodynamic corrections for low frequencies - Trajectory analysis: reaction rates, diffusion coefficients, FT-IR If you want to try out AMS2020: https://www.scm.com/free-trial/ Always looking forward to hear your suggestion for future improvements, as well as to discussing your research challenges. Kind regards, stay safe, Fedor -- Dr. T. P. M. (Fedor) Goumans Chief Customer Officer Software for Chemistry & Materials BV De Boelelaan 1083 1081 HV Amsterdam, The Netherlands https://www.scm.com https://twitter.com/SCM_Amsterdam https://www.linkedin.com/company/software-for-chemistry-&-materials