Antechamber is a free download. On 7/13/2007 3:25 PM, Rui Li wrote: > Dear Yang Ye, > > Thank you. > I don't have AMBER software.Can I make topology only using Gaussian? > > 在您的来信中曾经提到: > >> From: Yang Ye <[EMAIL PROTECTED]> >> Reply-To: Discussion list for GROMACS users <[email protected]> >> To: Discussion list for GROMACS users <[email protected]> >> 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 [email protected] >>> 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 [email protected] >> 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 [email protected] > 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 [email protected] 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
