Can amber calculate the gibbs perturb energy when a ligand added a group

From: sxzheng <>
Date: Tue 7 Aug 2001 11:26:13 +0800

I wish to compare the gibbs energy's change between two ligands association of the receptor,where the two igands are different just in a substitute group(the amount of atoms are different).Can amber use gibbs module to do that then how to use leap to prepare the pertubparm files where some new atoms are added ,or just calculate the two absolute free energy of association of the receptor seperately?
Thanks a lot
Received on Mon Aug 06 2001 - 20:26:13 PDT
Custom Search