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 - 06:30:04 PDT
