[gmx-users] "alchemical" transformation

Cristian Danciulescu 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?
Thank you,

More information about the gromacs.org_gmx-users mailing list