On Tue, May 29, 2012 at 11:18 AM, Lee-Ping Wang <leeping.stanford.edu>wrote:
> Hi Jason,
>
> Thanks. The variable "open_mode" sounds like a good way to go, and I'll
> try it out.
>
> I'm writing an interface between AMBER and my force field parameterization
> program (https://simtk.org/home/forcebalance). I'm pretty much the only
> person using my program at the moment. If someone would like to use my
> program to parameterize force fields in AMBER, they would have to compile
> AMBER with the modified debug_frc.F90 and trajene.F90 files as I did.
> Because of this, I'm trying to modify the code in a way that doesn't break
> other stuff for the possibility that others might use it in the future.
>
Then my suggestion is to release your changes as patches rather than your
version of the files, since it's more extensible that way. This is how
plumed releases their Amber plugins. I also suggest using the "amopen"
wrapper for the "open" intrinsic.
HTH,
Jason
--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
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Received on Tue May 29 2012 - 12:00:02 PDT
