Re: AMBER: Offending restraints????

From: David A. Case <>
Date: Tue, 26 Jun 2007 09:37:21 -0700

On Tue, Jun 26, 2007, wrote:
> These values come for experimental NMR restrains that have been randomly
> perturbed.

Does it really make sense to have perturbations that then give upper bounds
between non-bonded atoms of 1.2 Ang? I think you will just get horrible
energies and very unstable simulations.

You might try using the -ual option to makeDIST_RST: that will use the lower
bounds you provide, rather than assuming a default lower bound.


The AMBER Mail Reflector
To post, send mail to
To unsubscribe, send "unsubscribe amber" to
Received on Wed Jun 27 2007 - 06:07:38 PDT
Custom Search