Re: [AMBER] Acpype and Gromacs

From: Alan <>
Date: Thu, 25 Jan 2018 08:57:16 +0000

Do the former.

On 24 January 2018 at 20:42, Ahmed Mashaly <> wrote:

> Hi
> Sorry for this question, I don't know whether I should ask it in in Amber
> or Gromacs.I have a system that is minimized and well-equilibrated NVT and
> 5 ns NPT ... I want to run the MD in gromacs, used Acpype to convert the
> topology and the restart file of the equilibrated structure, manually
> converted WAT to SOL and Na+ to NA ... Shall I make minimization and
> equilibration again in gromacs or lunch the MD simulation directly? Kind
> Regards,Ahmed Mashaly
> _______________________________________________
> AMBER mailing list

I'll cycle across Britain in 2018 for a charity, would you consider
supporting my cause?
Many thanks!
Alan Wilter SOUSA da SILVA, DSc
Senior Bioinformatician, UniProt
European Bioinformatics Institute (EMBL-EBI)
European Molecular Biology Laboratory
Wellcome Trust Genome Campus
Cambridge CB10 1SD
United Kingdom
Tel: +44 (0)1223 494588
AMBER mailing list
Received on Thu Jan 25 2018 - 01:00:01 PST
Custom Search