Re: [AMBER] constant pH equilibration confusion

From: manikanthan bhavaraju <>
Date: Sat, 19 Jun 2010 04:32:30 -0500

The hydrogens should have constraints during the pH simulations, you can use
the same constraints as of initial equilibration process.

Yes you have to make new rst and inpcrd files for the pH simulations.

AMBER mailing list
Received on Sat Jun 19 2010 - 03:00:03 PDT
Custom Search