Re: [AMBER] 02_03.rms problem

From: Daniel Roe <>
Date: Sat, 3 Nov 2018 09:41:53 -0400


What version of cpptraj are you using, what is your exact cpptraj input and
what output do you get?


On Sat, Nov 3, 2018 at 5:08 AM simon chapman <> wrote:

> Hello. I successfully followed Tutorial B0 (MD simulation of a simple
> dipeptide), and obtained Temp, Energy, RMSD plots. Very pleased.
> But, running the same simulation again, the cpptraj script wouldn't produce
> an 02_03.rms flie. Consequently, no plots possible.
> I tried simulations with two other molecules (1kf1.pdb and 1fsc.pdb). Both
> ran successfully, producing all the expected files, but again, no 02_03.rms
> file showing after the cpptraj script command.
> I'm reasonably computer-literate, but not 100% IT background: I'm a
> molecular biologist, not a mathematician!
> Thanks in advance for any help Simon
> _______________________________________________
> AMBER mailing list
AMBER mailing list
Received on Sat Nov 03 2018 - 07:00:03 PDT
Custom Search