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
&cntrl
imin = 0
irest=1 ntx=5
nstlim=100000
ntpr=50 ntwr=1000 ntwx=1000 ntwe=50
ntb=2
ntc=2, ntf=2,
dt=0.002
temp0=300 ntt=1
pres0=1.0 ntp=1
ntr=0
&end
Any idea?
Thanks in advance!
Myriam
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Received on Wed Nov 11 2020 - 05:00:02 PST
