Bruce D. Ray wrote:
On Wednesday, August 5, 2009 at 6:03:51 PM, Nancy wrote:
I was trying to run equilibration on my solvated ethylene glycol
system. However, the
system seems to be "exploding". I believe this
is due to inadequate energy minimisation,
however, I am unable to
minimise my
Nancy wrote:
I tried decreasing emstep, and also tried increasing the number of
steps, but I still get the following output from mdrun:
==
Steepest Descents did not converge to Fmax < 1000 in 5001 steps.
Potential Energy = -6.9329155e+03
Maximu
hat's just based on examples I've seen where
others have used that value.
--
Bruce D. Ray, Ph.D.
Associate Scientist, and Operations Director
NMR Center
IUPUI
Physics Dept.
402 N. Blackford St.
Indianapolis, IN 46202-3273
>
>From: Nancy
>To: Discussion list for GROMACS users
&g
I tried decreasing emstep, and also tried increasing the number of steps,
but I still get the following output from mdrun:
==
Steepest Descents did not converge to Fmax < 1000 in 5001 steps.
Potential Energy = -6.9329155e+03
Maximum force = 2.1
Nancy wrote:
Hello,
I was trying to run equilibration on my solvated ethylene glycol
system. However, the system seems to be "exploding". I believe this is
due to inadequate energy minimisation, however, I am unable to minimise
my system any further. I am using the following .mdp file "m
Hello,
I was trying to run equilibration on my solvated ethylene glycol system.
However, the system seems to be "exploding". I believe this is due to
inadequate energy minimisation, however, I am unable to minimise my system
any further. I am using the following .mdp file "minim.mdp" for
minimsa
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