Re: [AMBER] cpptraj unable to write pdb files using

From: David A Case <david.case.rutgers.edu>
Date: Wed, 7 Oct 2020 11:05:22 -0400

On Wed, Oct 07, 2020, Vaibhav Dixit wrote:

>I removed the onlyframes flag, but now it is writing all 2000 pdb files and
>some how ignoring the " 1 last 100" like options
>This is strange to me, I can't figure out where it is going wrong.

We may have to wait for Dan to re-appear. But will it work to put the
"start/stop/offset" values on your trajin command, rather than on
trajout?

>I don't want to run electrostatics on 2000 files before ensuring that it is
>giving meaningful E differences between two protein redox states.

Can't you just delete the pdb files you don't want, and run
electrostatics on the remaining ones?

....dac


_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed Oct 07 2020 - 08:30:03 PDT
Custom Search