[gmx-users] How does x2top recognize between alkane C and alkene C

sridhar dwadasi sridhar.dwadasi at gmail.com
Mon Jul 13 07:38:57 CEST 2015

Dear gromac users,
I'm using g_x2top (4.6.7 version), to generate a topology. The compound
contains double bonds. I have a problem in setting correct topology.
The C1 in both the cases -C1H=C2H2 and -C1H2- is being assigned the same
type, though I'm mentioning different distances in the n2t file. This may
be due to the small difference in distance (0.140 nm and 0.154 nm).
Can anyone suggest a way to go about this?

Thanks and Regards

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