Thanks David!
I’ll look into it.
Best,
MH
> On Jul 9, 2019, at 9:27 AM, David Case <david.case.rutgers.edu> wrote:
>
> On Sat, Jul 06, 2019, Mohammad Hassan Khatami wrote:
>
>> However, what I want is to apply a customized nonuniform electric field,
>> which changes with position.
>> I guess I have to edit some subroutines for this matter.
>> Just wondering if I can modify the subroutine, and what files exactly?
>
> Look at the comments around line 1024 in force.F90 in
> AMBERHOME/AmberTools/src/sander. This is the general place where
> specialized contributions to the energy and forces would be added.
>
> But it's not really well documented, so you would need to learn a lot
> about where data is stored inside Amber. You might want to consider
> openMM, which has a nice interface for added bespoke terms to a force
> field.
>
> ....good luck....dac
>
>
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Received on Tue Jul 09 2019 - 07:00:03 PDT
