[AMBER] error input

From: MYRIAN TORRES RICO <myriam.torres.iiq.csic.es>
Date: Wed, 11 Nov 2020 13:31:12 +0100

Hi all,

I have a problem with my input in the pcte step. There is a problem
with the initial parameters that do not allow me to converge because
when I launch the script, this error appears:

vlimit exceeded for step 0; vmax = **********

       Coordinate resetting cannot be accomplished,
       deviation is too large
       iter_cnt, my_bond_idx, i and j are : 3 889 1785 1787

This is my input:

(c) Pre-producció a pressió constant
   imin = 0
   irest=1 ntx=5
   ntpr=50 ntwr=1000 ntwx=1000 ntwe=50
   ntc=2, ntf=2,
   temp0=300 ntt=1
   pres0=1.0 ntp=1

Any idea?

Thanks in advance!


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Received on Wed Nov 11 2020 - 05:00:02 PST
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