[gmx-users] restraint the CM of a molecules in any one of the directions.
Sridhar Kumar Kannam
srisriphy at gmail.com
Tue Nov 25 01:13:31 CET 2014
I am just resending the email.
Constraining the CM of a molecules is a basic need of MD. Is that feature
not available in Gromacs ?
On Wed, Nov 19, 2014 at 11:20 AM, Sridhar Kumar Kannam <srisriphy at gmail.com>
> Hi All,
> Is there a way to restraint the CM of a molecules in any one of the
> directions. I have been through the manual and the user list but could not
> find a solution. It seems we can implement the position restraints only on
> atoms but not on the CM of a molecules. I want the molecule to rotate
> freely, applying the atomic position restraints do the job but it prevent
> the rotation of the molecule.
> Any suggestions ?
> Thank you.
> Cheers !!!
> Sridhar Kumar Kannam :)
Sridhar Kumar Kannam :)
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