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
restraint/frozen cycles.
Javier
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.
+91-9686933963.*
--
Javier CEREZO BASTIDA
PhD Student
Physical Chemistry
Universidad de Murcia
Murcia (Spain)
Tel: (+34)868887434
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