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,
Satyajit
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Fri Mar 06 2020 - 23:30:02 PST
