Hi,
I am following tutorial 18
(
http://ambermd.org/tutorials/advanced/tutorial18/) to run some constant
pH MD, but I'm a bit confused by something written in section 2.
'(For advanced users wishing to use pmemd or pmemd.cuda to run this
initial stage, see the changeProtState command in the ParmEd program for
setting protonation states directly in the prmtop). '
Why would I not be able to run this with pmemd with the input as it is?
Thank you,
Rosemary
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Received on Tue Mar 22 2016 - 05:30:03 PDT
