[gmx-users] convert pdb to gro file
kerrigje at umdnj.edu
Fri Sep 26 21:34:01 CEST 2003
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.
John Kerrigan, Ph.D.
Robert Wood Johnson Medical School, UMDNJ
Piscataway, NJ 08854 USA
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