[gmx-users] ***UNCHECKED*** Insert into a box

[Justin Lemkul]

On 10/26/15 12:07 PM, thomas knitter wrote:
> Hi there,
>
> I would like to put 100 methane into a cubic box with a dimension of 3 3 3.
> I made a PDB file of methane and run the command below. What makes me
> confused is, -nmol defines number of moles or the number of molecules. I
> need to use 100 methane not 100 moles
>
> gmx insert-molecules -ci methane.pdb -nmol 100 -box 3 3 3 -allpair -o
> methane_box.gro
>
> Any help appreciated?
>

Did you read the help description?

  -nmol  <int>    (0)        Number of extra molecules to insert

-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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