dear justin thanks for your help
On Monday, December 9, 2013 1:44 AM, Justin Lemkul <[email protected]> wrote: On 12/8/13 6:18 AM, XAvier Periole wrote: > > For gromos ff you can also use the ATB server. From Alan Mark on Brisbane. It > combine typography and non-bonded parameters all at once. > > It is not perfect but pretty good. > <shameless self-promotion> For those wondering about some potential implications of topology errors and how to start going about fixing them, as well as an overview of some common QM calculations one can do to try to calculate charges for new groups: http://pubs.acs.org/doi/abs/10.1021/ci100335w </shameless self-promotion> -Justin >> On Dec 8, 2013, at 8:27, Mahboobeh Eslami <[email protected]> wrote: >> >> hi all my friends >> I use PRODRG and antechmber for building topology and coordinate files for >> my ligand separately. >> i want to use GROMOS force field so i must to use the topology from PRODRG >> server. can i use the topology of antechamber for charge correction in >> topology fiel from PRODRG . >> In general, are special principlesessential for charge correction in >> topology file from PRODRG >> thanks for your help >> -- >> 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 [email protected]. -- ================================================== Justin A. Lemkul, Ph.D. Postdoctoral Fellow Department of Pharmaceutical Sciences School of Pharmacy Health Sciences Facility II, Room 601 University of Maryland, Baltimore 20 Penn St. Baltimore, MD 21201 [email protected] | (410) 706-7441 ================================================== -- 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 [email protected]. -- 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 [email protected].
