Thank you Justin, I will check the charges.
I appreciate the help. Matthew. ________________________________________ From: [email protected] [[email protected]] on behalf of Justin Lemkul [[email protected]] Sent: 04 September 2015 14:11 To: [email protected] Subject: Re: [gmx-users] Force field selection for free Bicarbonate molecules in solution On 9/4/15 9:07 AM, Faulkner, Matthew wrote: > Thank you Justin, > > Do you know a suitable force field to use for a topolgy from PRODRG? I am > aware that the topology from PRODRG may now be of the best quality but I want > to run a short MDS as proof of concept first to see if the events I am > interested in occur in a reasonable timeframe. > GROMOS. Be sure to fix the charges that PRODRG gives you, otherwise any simulation you run will have lots of artificial behavior. -Justin -- ================================================== Justin A. Lemkul, Ph.D. Ruth L. Kirschstein NRSA Postdoctoral Fellow Department of Pharmaceutical Sciences School of Pharmacy Health Sciences Facility II, Room 629 University of Maryland, Baltimore 20 Penn St. Baltimore, MD 21201 [email protected] | (410) 706-7441 http://mackerell.umaryland.edu/~jalemkul ================================================== -- 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].
