On Wed, Mar 13, 2019, Ikuo KURISAKI wrote:
>
>Is it possible to directly set restraint for amino acid chilarity to a
>prmtop file,
>for example, using parmed or any other open prmtop editor?
No. Chirality restraints are flat (giving no forces) except when the
chirality is violated. There is no mechanism for instructing the
program to use such restraints from with the prmtop file.
>
>Also, is there any concern that a molecular dynamic is affected
>by unexpected artificial forces, except the restraints?
See above: if you don't start to violate chirality, there are no
additional forces, so MD should be unaffected.
....dac
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed Mar 13 2019 - 09:00:04 PDT
