hi everyone, I guess if i knew the exact format of .gro files i could write a small code to copy data from pdb to gro . I cannot find this info anywhere. I believe that it has co-ordinates and velocities but how are the velocities choose (randomly?). I am also not sure abt the exact order.
Amit On Wed, Sep 9, 2009 at 5:29 PM, Amit Choubey <kgp.a...@gmail.com> wrote: > hi everyone, > I have a pdb file of my system and i want it to be fed into the GROMACS > software. I have a new force field for the simulation and i have made the > .top file manually which includes the new library FF files. I need to get a > .gro file from the .pdb file that i have. So, is there a way out to do this > without incorporating pdb2gmx because i dont use the standard FF and i dont > really have all the other datafiles for the new FF except for necessary bond > and nonbonded infos. > > Amit >
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