[gmx-users] forced conformational change by MD

Erik Marklund erik.marklund at kemi.uu.se
Thu Sep 1 13:21:08 CEST 2016

Dear Pappu,

You could use position restraints for the two conformations and switch between them by gradually shifting the lambda parameter from zero to one.

Kind regards,

> On 1 Sep 2016, at 12:47, Pappu Kumar <papuu_k at yahoo.com> wrote:
> I want to run MD to simulate conformational change from one protein structure to another. But I am not sure how do that in gromacs. It would be like doing morphing through MD and see what kind of changed take place around the protein. Thank you.
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