Hi everyone, I am running MD of an enzyme containing co-factor FADH2.
After the enzyme stabilize, I want to reduce the FADH2 to FAD, which for me is to delete two H atoms and change the topology file and .gro file correspondingly. However, I want to continue the MD run with the state (velocities, temperature, pressure...) right before the reduction (deletion of 2 H atoms), which requires .cpt file. How could I match the .cpt file with the new structure that has 2 H atoms deleted? Thanks for any suggestion or way-around, Yun -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
