On Tue, Mar 22, 2016 at 8:09 AM, R.G. Mantell <rgm38.cam.ac.uk> wrote:
> Why would I not be able to run this with pmemd with the input as it is?
You can run it using pmemd, pmemd.MPI, or pmemd.cuda. But, if you want to
set initial states for titratable residues before minimization stage, you
need to use ParmEd program instead of cpin file.
HTH,
---
Marcos
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Received on Tue Mar 22 2016 - 09:00:05 PDT
