On 7/17/13 7:28 AM, pooja_gu...@nccs.res.in wrote:
Hi Justin
When i used g_anaeig option for the calulation, i choose system as an
option i got an error "Segmentation fault (core dumped)"
Please provide the exact sequence of commands you used, copied and pasted from
your terminal. Please also specify which Gromacs version you are using.
-Justin
On 7/16/13 4:30 AM, pooja_gu...@nccs.res.in wrote:
Hi gmx users
I took a natural protein fold and unfolded with simulated annealing
molecular dynamics (SAMD). Now I have folded and unfolded structure. I
want to calculate statistically entropy difference of the two system.
Can we do with gromacs???
what is the correct protocol ??
g_anaeig allows for the calculation of entropy based on the quasiharmonic
approach.
-Justin
--
==================================================
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
jalem...@outerbanks.umaryland.edu | (410) 706-7441
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==================================================
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
jalem...@outerbanks.umaryland.edu | (410) 706-7441
==================================================
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