AMBER Archive (2002)

Subject: Re: belly and ivcap conflict in gibbs

From: David A. Case (case_at_scripps.edu)
Date: Sun Nov 10 2002 - 16:35:16 CST

On Sat, Nov 09, 2002, sxzheng wrote:

> I met the question that I can use belly=1 , ivcap=0 and fcap=1.5 in sander
> to do a equlibrium.When I take the rst file to gibbs calculation, the
> system's temperature will increase rapidly and stops for torcoon and shaken(
> Routine TORCON internal constraints failed to converage within 1000
> iterations.

It's safest to do equilibration in gibbs if you are planning to do a free
energy simulation there. gibbs and sander have diverged enough that not
all options are compatible.

Also, try using restraints (ntr=1) rather than belly to see if that helps.

..good luck...dac 

-- 

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David A. Case                     |  e-mail:      case_at_scripps.edu
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