[gmx-users] quantum chemistry to gromacs topology approaches
ghermitage at gmail.com
Mon Aug 18 08:28:18 CEST 2008
What approaches do you know of for going from quantum chemistry software to
gromacs topology for new protein residues?
The one I am presently using is an AmberTools antechamber/gaussian/leap
toolchain to define new residues, then amb2gmx.pl to convert to gromacs
topology. Do you know of any other defined procedures for going from quantum
chemistry calculations to gromacs topology for new protein residues?
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