I don't see "ntr" in ur script
On Tuesday, August 30, 2016, Michael Shokhen <michael.shokhen.biu.ac.il>
wrote:
> Dear Amber List experts,
>
>
> I use the minimization script min1.in (see below).
>
> Unfortunately, the supposed restraint does not work -
>
> the protein geometry considerably changes as a result of minimization,
>
> despite the applied restraints.
>
> I would appreciate expert comments what changes in the script
>
> should be added to resolve the problem.
>
>
> Thank you,
>
> Michael
>
>
> initial minimisation: solvent
> &cntrl
> imin = 1, iwrap = 1,
> maxcyc = 40000,
> ncyc = 5000,
> ntb=1,
> ntp=0,
> ntf=1,
> ntc=1,
> ntpr=50,
> ntwr=2000,
> cut=10.0,
> /
> Hold the protein and membrane restraint
> 50.0
> RES 1 1097
> END
> END
>
>
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org <javascript:;>
> http://lists.ambermd.org/mailman/listinfo/amber
>
--
Sent from mobile. Ignore typos.
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Tue Aug 30 2016 - 01:30:03 PDT
