Hi,
Can someone help me with this? Can't figure it out what is happening
there.
Regards,
Satyajit Khatua
> Message: 4
> Date: Sat, 7 Mar 2020 12:44:32 +0530
> From: SATYAJIT KHATUA <satyajitkhatua09.gmail.com>
> Subject: [AMBER] Unavailability of the file related to -cprestrt flag
> in equilibration (NPT) step of constant pH MD in Amber14 with
> AmberTools15
> To: amber.ambermd.org
> Message-ID:
> <CAOoM83scVpX5C-hpBf==TneX4Rm5f4tesWe=
> 97e4+bZCmdjqfw.mail.gmail.com>
> Content-Type: text/plain; charset="UTF-8"
>
> 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
>
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Received on Thu Mar 12 2020 - 13:00:02 PDT
