AMBER Archive (2005)

Subject: Re: AMBER: vlimit in heating

From: David A. Case (case_at_scripps.edu)
Date: Wed Mar 09 2005 - 10:10:42 CST

On Wed, Mar 09, 2005, Gustavo Pierdominici Sottile wrote:

> Hi , I have written because as soon as I have started the heating, the
> problem of the vlimit appeared.
>
> group of rest
> 500.0
 ^^^^^^ this is very large; try something about 100 times smaller

> FIND
> CA CT * *
> SEARCH
> RES 1 476
> END
> END
> &cntrl
> irest=0, ntx=1, tempi=0.0, nmropt=1, ntr=1,
> ntt=1, tautp=2.5,ntb=0, cut=9.0, ivcap=0,
> nstlim=42000, ntwe=0, ntwx=4200, ntwv=0, ntpr=100,
      ^^^^^^^^^^^^ ^^^^^^^^^

When you have problems, set nstlim to 1000 or so, and ntpr=1. Then you
can look more carefully at what is happening.

...good luck....dac

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