[AMBER] Unavailability of the file related to -cprestrt flag in equilibration (NPT) step of constant pH MD in Amber14 with AmberTools15

From: SATYAJIT KHATUA <satyajitkhatua09.gmail.com>
Date: Sat, 7 Mar 2020 12:44:32 +0530

Dear Users,
                   I am doing a const pH MD simulations of a enzyme in
explicit solvent and I have followed this tutorial
http://jswails.wikidot.com/explicit-solvent-constant-ph-md for system
preparation as well as for inputs. And for running simulation folllowed the
tutorial provided in Amber advanced tutorials section
https://ambermd.org/tutorials/advanced/tutorial18/section2.htm. Upto
heating it seems that there was no problem as it generated all required
files without showing any kind of errors. But when I ran equilibation using
NPT ensemble, there was no file which supposed to be created by -cprestrt
flag. I have tried pmemd modules (both cuda and cuda.MPI) of AMBER for the
run, however the problem persists. Can someone tell me what I have done
wrong here? Please help.

Thanks a lot,
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Received on Fri Mar 06 2020 - 23:30:02 PST
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