[gmx-users] n2t file format for similar atoms

[jwillcox at andrew.cmu.edu]

Hello,

I'm trying to specify two different hydroxyl hydrogen atoms in the n2t
format:

H    opls_988    0.435   1.0079 1    O 0.0945

and

H    opls_117    0.4238  1.008   1   O 0.1

for a hydroxyl group on graphene and water, respectively.

When performing x2top, it seems to assume all Hs in the system are defined
by whichever set of parameters is listed first.  I tried using alternate
atom labels, e.g. HG and HW, but it gave the same problem.  Is there a way
to separate the two different hydrogen types?



Thank you!

Jon