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@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.
Mark
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