Re: Distance restraints

From: Paula Mihaljevic-Juric (paula.mihaljevic-juric_at_polytechnique.edu)
Date: Fri Oct 04 2019 - 07:35:59 CDT

Dear Giacomo,

Thank you for you reply.

Well, what I want to do is to restrain for example CYSs close to the zinc so all of them stay close to it through the entire simulation. I have 9 zinc sand around each I have 4 CYSs.

In colvars I should define 9 different sets with 2 groups and in the PDB file I should change for one of the columns (for example B) 0.00 to 1.00 for each of these atoms?

I am not sure if I understand the procedure as I am rather new in NAMD.

I appreciate any help

Thank you

> On 4 Oct 2019, at 14:01, Giacomo Fiorin <giacomo.fiorin_at_gmail.com> wrote:
>
> http://www.ks.uiuc.edu/Research/namd/2.13/ug/node27.html#SECTION00086400000000000000 <http://www.ks.uiuc.edu/Research/namd/2.13/ug/node27.html#SECTION00086400000000000000>

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