Dear Yang Ye, Thank you. I don't have AMBER software.Can I make topology only using Gaussian?
ÔÚÄúµÄÀ´ÐÅÖÐÔø¾Ìáµ½: >From: Yang Ye <[EMAIL PROTECTED]> >Reply-To: Discussion list for GROMACS users <gmx-users@gromacs.org> >To: Discussion list for GROMACS users <gmx-users@gromacs.org> >Subject: Re: [gmx-users] the atomic charges in ligand >Date:Wed, 11 Jul 2007 17:24:55 +0800 > >They use Gaussian primarily. A good example is AMBER, which is > considered as quite convenient. > > http://amber.scripps.edu/antechamber/antechamber.html > Check its Tutorial and Example section. > > After obtaining topology in AMBER format, we use ambconv (available from > GROMACS' website) to convert to GROMACS' format. > > Regards, > Yang Ye > > > On 7/11/2007 4:55 PM, Rui Li wrote: > > Dear all, > > > > In some papers, authors often said that the atomic charges in ligand were derived > > from the electrostatic potential that was determined by QM calculation. Who can > > tell me the detail of this calculation? > > > > If I know the atomic charges, Can I use them in my top file? > > > > Any reply is appreciated > > > > > > _______________________________________________ > > gmx-users mailing list gmx-users@gromacs.org > > http://www.gromacs.org/mailman/listinfo/gmx-users > > Please search the archive at http://www.gromacs.org/search before posting! > > Please don't post (un)subscribe requests to the list. Use the > > www interface or send it to [EMAIL PROTECTED] > > Can't post? Read http://www.gromacs.org/mailing_lists/users.php > > > > > > _______________________________________________ > gmx-users mailing list gmx-users@gromacs.org > http://www.gromacs.org/mailman/listinfo/gmx-users > Please search the archive at http://www.gromacs.org/search before posting! > Please don't post (un)subscribe requests to the list. Use the > www interface or send it to [EMAIL PROTECTED] > Can't post? Read http://www.gromacs.org/mailing_lists/users.php > _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
