[gmx-users] wall problem

[Justin Lemkul]

On 1/29/14, 10:02 AM, Albert wrote:
> Hello:
>
> I am going to simulate a membrane system without wrap at z direction (pbc=xy).
> it claimed that it requires a wall. I try to add the following parameters into
> .mdp file:
>
> pbc          = xy
> nwall        = 2
> wall-type  = 12-6
> cutoff-scheme = Verlet
>
> but it failed with grompp with messages:
>
>
> -------------------------------------------------------
> Program grompp, VERSION 4.6.5
> Source code file: /home/albert/gromacs-4.6.5/src/kernel/readir.c, line: 1572
>
> Fatal error:
> Expected 2 elements for wall_atomtype, found 0
> For more information and tips for troubleshooting, please check the GROMACS
> website at http://www.gromacs.org/Documentation/Errors
> -------------------------------------------------------
>
>
> does anybody have any idea what's the problem?
>

If you want to use walls, you need to specify wall_atomtype, which (per the 
error message), you did not.

-Justin

-- 
==================================================

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
http://mackerell.umaryland.edu/~jalemkul

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