Thanks Prof. David A. Case. But you mentioned lines 3587-3590 in runmd.F90
are from Amber16? or what other version of Amber? Thanks !
2018-08-17 21:34 GMT+08:00 David A Case <david.case.rutgers.edu>:
> On Fri, Aug 17, 2018, jinfeng liu wrote:
> >
> > In my project, I want to modify the Amber sander source codes to
> > achieve updating the box size in NPT ensemble with my method. Can anyone
> > tell me which part of the Amber source codes adjusts the size of the
> > periodic boundary condition box in NPT ensemble during the MD simulation
> > with sander ? Anyone konws the formula which control the box size
> changing
> > under a specific pressure in Amber ? Thanks in advance !
>
> How to eat for day: look at lines 3587-3590 in
> AmberTools/src/sander/runmd.F90
>
> How to get better at fishing: edit runmd.F90 and search for instances
> of the variable "ntp". The code is actually pretty well commented (!?!)
>
> ...good luck....dac
>
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Fri Aug 17 2018 - 07:30:02 PDT
