Hello,
Thanks for the previous suggestions on extra points codes!
However, I have a new question. I am not able to run sander.MPI for NMPIMD
simulations with CN- in H2O that has 2 extra points (EP) attached to C
atom.
My question is, can sander.MPI account for the extra points (EP) that I
have attached to C?
I changed the extra_pts.f code and the shake.f and was able to run
classical MD simulations on the system. I was under the impression that
since the source code is the same, so sander.MPI reads the same extra_pts.f
code and hence it should be fine.
Thank You
Surma Talapatra
Graduate Student
University of Michigan
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Received on Tue Oct 25 2011 - 08:30:02 PDT
