[gmx-users] Regarding Torsional energetics
jalemkul at vt.edu
Mon Oct 1 14:39:03 CEST 2012
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.
> 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.
Justin A. Lemkul, Ph.D.
Department of Biochemistry
jalemkul[at]vt.edu | (540) 231-9080
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