[gmx-users] ligand isomerisation

Chris Shaw chrisbiochem at yahoo.co.uk
Wed May 14 00:40:02 CEST 2003

Hi all, 
I have a ligand (retinal) which can exist in two conformational isomers. I know the parameters (ie angles, dihedrals etc) of both conformations, but how can I get gromacs to change the conformation of retinal from one form to another. I have tried grompp -r option with ie -c conformer1 ret -r conformer2 ret ,but nothing happened the retinal just stayed in the conformer1 form. Am i missing something obvious?? 

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