[gmx-users] convert pdb to gro file

[John Kerrigan]

You must edit the pdb file first.  Change the residue names to names that
the Gromacs force fields (Gromacs & Gromos96) recognize.

A = DADE
T = DTHY
C = DCYT
G = DGUA

Because these ar four letter length residue names, you may need to do some
trial and error to get them lined up in the correct column of your PDB
file before this will work properly.

Good luck!

John Kerrigan, Ph.D.
Robert Wood Johnson Medical School, UMDNJ
Piscataway, NJ 08854  USA