Good day
I would like to run a constant pH MD calculation but i do not have the
jobfile (.pds) submission script and the input (.in) script.
I have managed to create the following files:
full minimization (Full_mini.rst, Full_min.out); heating stage
(Heat_stage.out, Heating stage.rst); equilibration (equil.out, equil.rst).
Now I would like to perform constant pH MD calculations, could you please
help me with a submision (.pbs) and input (.in) scripts for constant pH MD
calculations.
Thank you very much
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Received on Tue Nov 15 2016 - 09:00:02 PST
