[gmx-users] Regarding Gas Phase Torsional Energetics

Javier Cerezo 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 
restraint/frozen cycles.


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.*

PhD Student
Physical Chemistry
Universidad de Murcia
Murcia (Spain)
Tel: (+34)868887434
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20120517/2cf7e6ec/attachment.html>

More information about the gromacs.org_gmx-users mailing list