Re: [AMBER] How to provide the CPIN input file argument for CpHMD in pmemd.cuda?

From: Bharat Manna <>
Date: Wed, 11 Jul 2018 18:19:59 +0530

Hello Vinicius,

Thank you so much for your response. There was no error message. It seemed
pmemd.CUDA was not recognizing the cpin files and producing the other files
e.g. mdout, mdcrd, mdrestrt etc. Your response to see the mdin and cpin
files made me to recheck my mdin and cpin files. I somehow could find the
solution. Earlier I was following the mdin files for minimization, heating
and equilibration, similar explicit solvent CpHMD tutorial ( I tried some
modifications in the mdin files similar to the implicit solvent tutorial ( and I found
that the flag icnstph was to be turned on for CpH Calculations, which
somehow was missing in Jswalis's tutorial. Now it's running fine.


Bharat Manna
PhD Scholar
Indian Institute of Technology Kharagpur
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Received on Wed Jul 11 2018 - 06:00:06 PDT
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