check your custom topology (this is where the error is 99% of the time),
use qm minimized starting structures, make sure your structure matches
your topology (atom names,numbers,ordering, etc.), test single molecules
in vacuum first and/or reduce the step size of your SD minimizer.
On 11/26/20
Hey there,
just a guess into the blue... did you write that md.csh script yourself?
It very much seems like that script is broken badly (see grompp output).
Use your favorite text editor, open md.csh and paste it's content here.
best,
timo
On 12/14/2010 11:13 AM, udaya kiran wrote:
Hello,
He
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