[gmx-users] "alchemical" transformation
danciulescu at dwi.rwth-aachen.de
Tue Jul 2 11:54:09 CEST 2002
Dear gromacs users,
Free energy differences between two systems A and B
(aminoacids) can be calculated perturbing some parameters
(masses, bonded and non-bonded interactions) in order to change
the structure A to B.
Some of the proper dihedrals that must be perturbed in the
transformation A->B have different multiplicities. But multiplicities
can not be perturbed during the free energy calculations.
Could someone tell me how to solve or avoid this problem?
More information about the gromacs.org_gmx-users