[gmx-users] Regarding Gas Phase Torsional Energetics
jcb1 at um.es
Thu May 17 13:24:55 CEST 2012
Yes, you can use dihedral restraints.
I performed some dihedral scans and what I did was to add an extra
optimization step, after the one with restraints, with the atoms of the
dihedral frozen (note that l-bfgs may not work in optimizations, I
noticed that). This was to remove any side effect of restraint potential
on the overall optimization. Actually, I iterated several
El 17/05/12 13:14, Ravi Kumar Venkatraman escribió:
> Dear All,
> How to get torsional energetics in gas phase? We can
> restraint the dihedral at different angle and calculate the energy at
> each angle or any other way is available.
> Thank you in advance
> *With Regards,
> Ravi Kumar Venkatraman,
> IPC Dept., IISc,
> Bangalore, INDIA.
Javier CEREZO BASTIDA
Universidad de Murcia
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