[gmx-users] Topol file for a bigger system

[Justin Lemkul]

On 3/19/18 8:15 PM, Alex wrote:
> Dear all,
>
> Using topolbuild I can generate the case.gro, case.top, ffcase.itp and
> posrecase.itp out of a case.mol2 which contain only a single molecule of X.
>
> Also, using the "gmx insert-molecules" I can generate a bigger system
> containing 1000 molecule of X, for example to have case-1000.gro.
>
> Now, I was wondering how I can update the case.top and itp files for the
> new system? I am trying the "gmx x2top" but first of all it is really time
> consuming and also at the end it can not find the force fields for some of
> the atoms.
> (~> gmx x2top -f case-1000.gro -o out.top -r out.rtp)

Shouldn't it be as simple as updating the number of molecules in the 
.top file to 1000?

There are no changes in .itp files, as only a .top keeps record of how 
many of each species there are.

-Justin

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Justin A. Lemkul, Ph.D.
Assistant Professor
Virginia Tech Department of Biochemistry

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