[gmx-users] How to configure the gro/itp/top files after running "insert-molecules"?

Souvik Dey souvik.dey29 at gmail.com
Mon Aug 7 16:29:08 CEST 2017

But what if the coordinates do not match? I mean Glycine may not have the
same coordinates after.

On Mon, Aug 7, 2017 at 2:48 PM, yujie liu <liuyujie714 at gmail.com> wrote:

> The .top file of protein has included itself all parameters, so now you
> only copy gly.gro into protein.gro and changed the number of atoms. Then
> using #include”  ” lines to add gly.itp into protein.top in suitable
> position and changed [molecules] options to add the name and number of gly
> molecule. Note the information of posre_gly.itp.
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Souvik Dey
Integrated Science Education & Research Centre
Visva Bharati University
West Bengal

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