Re: [AMBER] Error while running equilibrium step

From: Téletchéa Stéphane via AMBER <amber.ambermd.org>
Date: Mon, 9 Sep 2024 11:59:11 +0200

Le 09/09/2024 à 08:29, Ramesh M via AMBER a écrit :
> *Error:*
>
> vlimit exceeded for step 1239; vmax = 19572.4597
Hi all,

Although this value is very large, there is an error in the manual (for
years).
Add vlimit=50 to your input, this should remove the error.

Try also to use non-cuda code for the equilibration, and even only
SANDER and not PMEMD,
but the vlimit "trick" should be ok.

HTH,

Stéphane 

-- 
Maître de conférences Hors Classe, PEDR, HDR
US2B, Nantes Université, CNRS, UMR 6286, Team Structural Bioinformatics, F-44000 Nantes
http://www.us2b.univ-nantes.fr/  -http://www.steletch.org
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Received on Mon Sep 09 2024 - 03:00:03 PDT
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