[gmx-users] angle-angle and bond-angle cross terms
João T. S. Coimbra
jcoimbra7 at hotmail.com
Tue May 27 16:37:27 CEST 2014
I am fairly new to the GROMACS world.
Recently I have came across 2 sections in the GROMACS manual intitled "angle-angle cross term" and "bond-angle cross term".
I was wondering if it is possible to implement these additional parameters for the commonly available force fields: AMBER, GROMACS and CHARMM (in regards to protein simulations).
I have tested the Morse potential with the AMBER ff99SB, and this only needs a keyword for selecting this potential. For the case of bond-angle and angle-angle cross terms I cannot find such "keyword-modes". Does this mean that a carefull parameterization of such cross terms is needed?
If so, can I then implement such MM terms in the previously discussed force fields?
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