[gmx-users] Regarding Gas Phase Torsional Energetics

[Javier Cerezo]

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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