[gmx-users] how to fixe distance
Justin A. Lemkul
jalemkul at vt.edu
Sat Feb 12 23:06:48 CET 2011
najwa drici wrote:
> hi all
>
> How can I fix some distances and angles in manner, that I can set up
> long molecular dynamic simulation without structural lost?
>
Read in the manual about distance, angle, and/or dihedral restraints.
If you're having problems with secondary structure changes, there are a whole
host of reasons it might be erroneously happening, including, but not limited
to, force field limitations and incorrect .mdp settings (i.e. incorrect use of a
given force field). So before you go trying to force a certain behavior, be
sure you understand the reasons something might be happening.
-Justin
> cordially
>
> DRICI nedjoua
>
>
--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
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