Hi Thanasis, Chris,
I read the first while there was only one :p I agree that most people
(including me) will not readily go through eight lengthy posts as an
introduction to an issue. But the issue raised does seem in need of
attention. Not mine though :p
Also, the stream-of-consciousness approac
Dear Thanasis:
8 posts on the same topic? I didn't even read them. If you want some
help, I'd suggest that you start with a new subject line and post a
single email containing all relevant information.
You can see how it looks at the bottom of this list:
http://lists.gromacs.org/pipermail
hi gmx-users
In order to discover the miscalculation that gromacs computes in a system of
450 molecules in vacuum and after a gmx-user guidance i ran a simulation of one
molecule in vacuum just to calculate by hand all the energies. the mdp file
that i use is
; VARIOUS PREPROCESSING OPTIONStitl
i did three simulations
1) leaving the top file as it is above2) deleting the [pairs] and all the
lines below3) deleting only the last line of the [pairs]
the results with usage of the command gmxdump -s topol.tpr | lessfor step 0 are
below
1)leaving the top file as it is above
I)from md.log
Ste
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