On 7/12/14, 7:25 AM, Rasoul Nasiri wrote:
On Sat, Jul 12, 2014 at 12:17 PM, Tsjerk Wassenaar <tsje...@gmail.com>
wrote:
Note that two constrained atoms correspond to one constraint.
C12H26
26 constrained atoms due to hydrogens which have been connected to carbon
atoms.
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
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==================================================
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
jalem...@outerbanks.umaryland.edu | (410) 706-7441
http://mackerell.umaryland.edu/~jalemkul
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