[gmx-users] Fwd: How can i run my system successfully?
jalemkul at vt.edu
Sat Dec 7 17:17:19 CET 2013
On 12/7/13 4:51 AM, bahareh khanoom wrote:
> Dear friend
> thanks for your answer
> first i generate" DRG.itp" for adsorbed molecules, by PRODRG server.
> next i optimize adsorbed moleculs by gaussian
> b3lyp/6-311++g(d) opt Pop=ChelpG
> and the end ,i replaced the charges in" DRG.itp" with charges that
> produced by gaussian.
How do these charges compare with existing charges for similar functional groups
in the force field? AFAIK, there is no hard evidence as to which QM method will
give the best results from Gromos96 force fields.
> so ,what is the reason?
It is hard to say at this point, but one solution is to simulate each component
individually to verify that their topologies are correct and that your .mdp
settings are appropriate (though they look reasonable on first glance).
Justin A. Lemkul, Ph.D.
Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 601
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201
jalemkul at outerbanks.umaryland.edu | (410) 706-7441
More information about the gromacs.org_gmx-users