[gmx-users] Topology from semiempiricaly optimized structure

[Semen Esilevsky]

Hi all!
I have a small molecule (a fluorescent probe), which
is optimized on the semiempirical level, so I know the
geometry. As far as I understand the only way to make
a topology for it is to write it by hands using
appropriate atom types and forcefield parameters.
However it seems to be a week of work for ~80 atoms.
Does the program (or script) exists for this routine
task?

Thank you in advance,
Semen



	
		
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