[gmx-users] Error running GMX 5.14

[Sergio Manzetti]

OK 


Sergio Manzetti 

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From: "Justin Lemkul" <jalemkul at vt.edu> 
To: "gmx-users" <gmx-users at gromacs.org> 
Sent: Tuesday, June 20, 2017 4:27:02 PM 
Subject: Re: [gmx-users] Error running GMX 5.14 

On 6/20/17 10:21 AM, Sergio Manzetti wrote: 
> Thanks Justin. So it is right to run the simulation without ions, then add ions, then re-run with ions with the new topolgy? 
> 

I wouldn't run a simulation without ions, no. 

Please consult a basic tutorial about the conventional steps for doing a 
simulation to avoid weird behavior and easily avoidable errors. 

-Justin 

-- 
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Justin A. Lemkul, Ph.D. 
Ruth L. Kirschstein NRSA Postdoctoral Fellow 

Department of Pharmaceutical Sciences 
School of Pharmacy 
Health Sciences Facility II, Room 629 
University of Maryland, Baltimore 
20 Penn St. 
Baltimore, MD 21201 

jalemkul at outerbanks.umaryland.edu | (410) 706-7441 
http://mackerell.umaryland.edu/~jalemkul 

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