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
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Received on Fri Aug 17 2018 - 07:00:02 PDT
