[gmx-users] program update

Justin Lemkul jalemkul at vt.edu
Tue Jan 28 14:06:18 CET 2014

On 1/28/14, 7:08 AM, JuYeon wrote:
> Hello i want to use "cutoff-scheme = Verlet" for neighbor searching in mdp
> file.it seems only after version 4.6 i can use itso i tried to update whole
> gromacs program i erased folder that i had(version before 4.6) and downloaded
> 4.6.5 package, installed itbut still if i do grompp it gives me  this error :
> Unknown left-hand 'cutoff-scheme' in parameter fileand also it says Program
> grompp, VERSION 4.5.5so i think its because gromacs whole program wasn`t
> updatedim doing all of these on linux system(Ubuntu12.04)if someone know how

You'll have to provide more explicit detail on how you're installing Gromacs. 
Version 4.6 can indeed handle the Verlet scheme, but 4.6.5 is better because of 
bug fixes and such.  If you have 4.5.5 laying around, it's in your $PATH and 
whatever else you have installed is not.  See the installation instructions for 
tips on how to proceed.



Justin A. Lemkul, Ph.D.
Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 601
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu | (410) 706-7441


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