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

thomas knitter silkweaver35 at gmail.com
Mon Oct 26 17:08:15 CET 2015

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

Any help appreciated?

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