From owner-chemistry@ccl.net Fri Nov 11 10:54:00 2005 From: "Marcel Swart m.swart[#]few.vu.nl" To: CCL Subject: CCL: Soft for adding (solvent) molecules around some other system Message-Id: <-29942-051111101901-25252-m3s89A4AO6zSXjQVF+3R5g~~server.ccl.net> X-Original-From: Marcel Swart Content-Type: multipart/alternative; boundary=Apple-Mail-2-943732236 Date: Fri, 11 Nov 2005 16:17:51 +0100 Mime-Version: 1.0 (Apple Message framework v623) Sent to CCL by: Marcel Swart [m.swart\a/few.vu.nl] --Apple-Mail-2-943732236 Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=WINDOWS-1252; delsp=yes; format=flowed Yes, included in ADF2005 is pdb2adf, which can do just that; I've also got a rangenconf program to do this, but it's a bit more involved. On Nov 11, 2005, at 3:06 PM, Evgeniy Gromov =20 Evgeniy.Gromov|,|tc.pci.uni-heidelberg.de wrote: > Sent to CCL by: Evgeniy Gromov =20 > [Evgeniy.Gromov()tc.pci.uni-heidelberg.de] > Dear All, > > Does someone know a soft which allows one to simulate > solvent by explicitly setting up (coordinates of) certain > number of solvent molecules (e.q. water molecules) surrounding > a solute system. For instance I'd like to add say 10 water > molecules around some other system. Is it possible to > do this "automatically" using some soft? > > Thanks a lot, > > Evgeniy > -- =20 > _______________________________________ > Dr. Evgeniy Gromov > Theoretische Chemie > Physikalisch-Chemisches Institut > Im Neuenheimer Feld 229 > D-69120 Heidelberg > Germany > > Telefon: +49/(0)6221/545263 > Fax: +49/(0)6221/545221 > E-mail: evgeniy**tc.pci.uni-heidelberg.de > _______________________________________ > > > > -=3D This is automatically added to each message by the mailing script = =3D- > To recover the email address of the author of the message, please =20 > change> > -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-=20= > +-+ > > > > =96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96= =96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96 dr. Marcel Swart Theoretische Chemie Vrije Universiteit Amsterdam Faculteit der Exacte Wetenschappen De Boelelaan 1083 1081 HV Amsterdam The Netherlands Tel +31-(0)20-5987619 Fax +31-(0)20-5987629 E-mail m.swart::few.vu.nl Web http://www.few.vu.nl/~swart =96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96= =96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96 --Apple-Mail-2-943732236 Content-Transfer-Encoding: quoted-printable Content-Type: text/enriched; charset=WINDOWS-1252 Yes, included in ADF2005 is pdb2adf, which can do just that; I've also got a rangenconf program to do this, but it's a bit more involved. On Nov 11, 2005, at 3:06 PM, Evgeniy Gromov Evgeniy.Gromov|,|tc.pci.uni-heidelberg.de wrote: Sent to CCL by: Evgeniy Gromov [Evgeniy.Gromov()tc.pci.uni-heidelberg.de] Dear All, Does someone know a soft which allows one to simulate solvent by explicitly setting up (coordinates of) certain number of solvent molecules (e.q. water molecules) surrounding a solute system. For instance I'd like to add say 10 water molecules around some other system. Is it possible to do this "automatically" using some soft? Thanks a lot, Evgeniy --=20 _______________________________________ Dr. Evgeniy Gromov Theoretische Chemie Physikalisch-Chemisches Institut Im Neuenheimer Feld 229 D-69120 Heidelberg Germany Telefon: +49/(0)6221/545263 Fax: +49/(0)6221/545221 E-mail: evgeniy**tc.pci.uni-heidelberg.de _______________________________________ -=3D This is automatically added to each message by the mailing script = =3D-http://www.ccl.net/cgi-bin/ccl/send_ccl_messageSubscribe/Unsubscribe:=20Job advertisements: http://www.ccl.net/jobs=20http://www.ccl.net/spammers.txt= Helvetica=96=96=96=96=96= =96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96= =96=96=96=96=96=96=96=96=96=96=96=96=96=96 = Papyrusdr. Marcel Swart = Papyrus = OsakaTheoretische Chemie Vrije Universiteit Amsterdam Faculteit der Exacte Wetenschappen De Boelelaan 1083 1081 HV Amsterdam The Netherlands Tel +31-(0)20-5987619 Fax +31-(0)20-5987629 E-mail m.swart::few.vu.nl Web http://www.few.vu.nl/~swart = Helvetica=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96= =96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96 --Apple-Mail-2-943732236--