Dear All,
In an attempt to create CNT topology with g_x2top and amber99, I was getting
this error: no or incorrect atomname2type.n2t file found. So I tried to create
a
atomname2type.n2t file for CNT in Amber99. My coordinate file is of this form:
UNNAMED
400
1TUB CA 1 0.392 0.000 0.000
so I opened oplsaa's .n2t file, and replaced all the entries with these three
lines:
CA C 0 12.011 3 C 0.142 C 0.142 C 0.142
CA CA 0 12.011 2 C 0.142 C 0.142
CA CB 0 12.011 1 C 0.142
C, CA, CB are all listed in atomtypes.atp file in Amber as:
C 12.01000 ; sp2 C carbonyl group
CA 12.01000 ; sp2 C pure aromatic (benzene)
CB 12.01000 ; sp2 aromatic C, 5&6 membered ring junction
But when I run the g_x2top, I still get the same error.
Any help is much appreciated.
Thanks,
Majid
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