[gmx-users] Minimizing a molecule not recognised by gromacs
ssupakar at gmail.com
Thu Jul 19 14:10:06 CEST 2007
My molecule of concern is not recognised by gromacs3.3. I have added
the following to the ffoplsaa.atp file:
CR51 13.01900 ; aromatic CH-group (5-ring), united [SS]
CR61 13.01900 ; aromatic CH-group (6-ring), united
NR5* 14.00670 ; aromatic N (5-ring, 3 bonds)
CB 12.01100 ; bare carbon (5-, 6-ring)
OM 15.9994 ; =0 connected to aromatic (6-ring)
data is obtained from the PROGRD web-based software.
But the software is not working properly after that. It was OK after
the lines added was removed.
Can anyone help me in this matter, if there is anything more to be
done, or to be done the other way?
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