[gmx-users] Setting custom atoms in FF

Alex nedomacho at gmail.com
Wed Apr 1 04:05:24 CEST 2015

Another question about x2top. The directives I am putting in ffbonded
explicitly state that my angle is of type 2 (G96). Why is
it reverting to its default value of 1 in the output topology? It
wasn't a problem before, when I was just testing a graphene sheet.
Now, it's turning into a mess...

I know x2top has limited intelligence, but how is this correct program behavior?
Also, is there any way to tell x2top to copy all bond and angle
parameters from the ff data into the topology the way pdb2gmx does?



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