[gmx-users] Distance Restraints on Protein - possible at all?

Mark Abraham Mark.Abraham at anu.edu.au
Thu Feb 23 02:47:34 CET 2012

On 22/02/2012 11:17 AM, NG HUI WEN wrote:
> *From:*NG HUI WEN
> *Sent:* Sunday, February 19, 2012 1:19 PM
> *To:* gmx-users at gromacs.org
> *Subject:* Distance Restraints on Protein - possible at all?
> Dear gmxusers,
> I have been trying to apply distance restraints on my protein but have 
> been unsuccessful thus far.

For what purpose?

> I have consulted the user forum previously and with some 
> much-appreciated help I have managed to get my simulation (with 
> distance restraints applied) to run. However, the joy did not last 
> long as the simulation crashed very quickly (after ~40-50ps).

Do they run with no restraints?

P-R P-coupling is known to be unsuitable for equilibration (see manual), 
so that might be a factor here.


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