On 10/1/12 12:43 AM, Ravi Kumar Venkatraman wrote:
Dear All,
To find out gas phase torsional energetics I have restraints
dihedral and calculated the energies. But the Dihedral restraints are not
working properly, its changes +/- 2-5 degree from the specified value. Is
there any other way we can run torsional energetics are I have chenge the
modifications in the *.top and *.mdp files.
Restraints are simply biasing potentials; they do not fix any parameter at a
given value. The dihedral fluctuation is entirely normal. If you want to
reduce the fluctuations, increase the value of dihre_fc in the .mdp file.
-Justin
I made following modifications in my *.top file and *.mdp file to make
dihedral restraints.
#include "dab.itp"
[ dihedral_restraints ]
; ai aj ak al type label phi dphi kfac power
26 23 18 6 1 1 0 0 1 2
;dihedral restraints
dihre = yes
dihre_fc = 100
Thank you
*
With Regards,
Ravi Kumar Venkatraman,
IPC Dept., IISc,
Bangalore, INDIA.
+91-9686933963.*
--
========================================
Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
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