Re: [gmx-users] Software generating gaff for gromacs with am1bcc charges
Thanks hannes, in my qmmm system, qm parts consist of 100 atoms... Pada tanggal 3 Jun 2016 13.30, "Hannes Loeffler"menulis: > On Fri, 3 Jun 2016 12:47:34 +0700 > Andrian Saputra wrote: > > > Hi all, can anyone suggest me whats softwares can produce gaff > > topology for gromacs with am1bcc charges automatically for 100-200 > > atoms ? > > All the software I'm aware of wraps around antechamber and so won't do > any magic to fix problems with the input structure. With that number > of atoms I also wonder what that particular molecule is and whether > you better split that into smaller pieces. > > > > I tried antechamber and always found error... > > That's an entirely useless statement and nobody will be able to help > you with that. You may want to go through the relevant AMBER tutorial > to learn how to use the tool and ask antechamber specific questions on > the AMBER mailing list. > > -- > Gromacs Users mailing list > > * Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before > posting! > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > * For (un)subscribe requests visit > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or > send a mail to gmx-users-requ...@gromacs.org. > -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
Re: [gmx-users] Software generating gaff for gromacs with am1bcc charges
On Fri, 3 Jun 2016 12:47:34 +0700 Andrian Saputrawrote: > Hi all, can anyone suggest me whats softwares can produce gaff > topology for gromacs with am1bcc charges automatically for 100-200 > atoms ? All the software I'm aware of wraps around antechamber and so won't do any magic to fix problems with the input structure. With that number of atoms I also wonder what that particular molecule is and whether you better split that into smaller pieces. > I tried antechamber and always found error... That's an entirely useless statement and nobody will be able to help you with that. You may want to go through the relevant AMBER tutorial to learn how to use the tool and ask antechamber specific questions on the AMBER mailing list. -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
[gmx-users] Software generating gaff for gromacs with am1bcc charges
Hi all, can anyone suggest me whats softwares can produce gaff topology for gromacs with am1bcc charges automatically for 100-200 atoms ? I tried antechamber and always found error... Thank you -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.