[gmx-users] Mixed Solvation - MEA and water
mark.j.abraham at gmail.com
Mon Jan 30 06:26:43 CET 2017
Pu the enzyme in the box you want. Then work out how many MEA you want for
each concentration. Use gmx insert-molecules for those. Then gmx solvate
with water, and check the number for sanity.
On Mon, 30 Jan 2017 06:22 Chintan Bhagat <cbb.chintan at gmail.com> wrote:
> Hello All,
> I am new to gromacs and I found it is very good software for MD study.
> Now, I want to study the effect of various concentration of MEA (30% to
> 70%) on my enzyme. My system contains only MEA and water in different
> Can any one help to write the script or run procedure?
> Chintan Bhagat
> Mob. +91 88 66 61 11 49
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