[gmx-users] posre_water.itp creation
mark.j.abraham at gmail.com
Fri Jan 20 23:46:16 CET 2017
Since position restraints are an attribute of the moleculetype, you'll need
two different moleculetypes for water, one with and one without. Then
you'll want to order your water molecules into restrained and unrestrained,
and make the [molecules] part of your topology match your moleculetypes
On Fri, Jan 20, 2017 at 10:56 PM Karolina Jadwiga Janik <
199289 at student.pwr.edu.pl> wrote:
> Good evening,
> I will be be grateful if you try to help me with this problem:
> I want to create posre_water.itp file, but in the way where not all water
> molecules are frozen.
> How can I do that ?
> Looking forward for your response.
> Best regards,
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