[AMBER] restrain water in a solvatecap

From: Yi An <anyiphysics.gmail.com>
Date: Thu, 15 Mar 2012 12:05:22 -0500

Hi AMBER users,

I'm working on a ligand-protein binding project and now I'm trying to
simulate the ligand-protein complex in a solvatecap (the size of solvatecap
is smaller than the size of protein). Is there any methods to restrain the
water molecules so that they can just move within the cap? I tried the
regular way (using RES and a force of 200kcal/mol*square angstrom) but the
waters still drifted away...Thank you in advance.

Yi An
Graduate student
Texas A&M university
AMBER mailing list
Received on Thu Mar 15 2012 - 10:30:03 PDT
Custom Search