[gmx-users] inconsistency in obtained temperature values by traj and g_energy tools
jalemkul at vt.edu
Sun Jul 13 03:29:07 CEST 2014
On 7/12/14, 7:25 AM, Rasoul Nasiri wrote:
> On Sat, Jul 12, 2014 at 12:17 PM, Tsjerk Wassenaar <tsjerkw at gmail.com>
>> Note that two constrained atoms correspond to one constraint.
> 26 constrained atoms due to hydrogens which have been connected to carbon
> Number of molecules 2550 therefore 66300 will be total constrained atoms
> in cell.
Note that grompp makes your life easy by printing out the corrected number of
degrees of freedom. It should be 3N - 0.5*N_constraints.
Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA 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
jalemkul at outerbanks.umaryland.edu | (410) 706-7441
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