[gmx-users] couple-moltype for two molecules

Luca Bellucci lcbllcc at gmail.com
Thu Mar 31 17:13:51 CEST 2011


Dear all,
I tryed to use "couple-moltype=Protein Ligand" directive   
to annihilate both protein and ligand molecules using free energy method.
I realized that couple-moltype key works for only one molecule type.
Is it right? 

To perform the same annihilation I used
"couple-moltype=Protein" to annihilate the protein and dual topology
 formalism (definied in itp file) to annihilate the ligand.
Are these commands able to work together?
Thanks
Luca



More information about the gromacs.org_gmx-users mailing list