[gmx-users] virtual site error

Ting Zhou coomteng at gmail.com
Thu Nov 11 19:01:51 CET 2010


when I run
pdb2gmx -v -f 2KO3.pdb -o initial-vacuum.gro -ff oplsaa -water tip4p
-vsite hydrogens -ignh ,
I got
Fatal error:
Invalid directive HISD in vsite database
/home/XXX/gromacs/g/share/gromacs/top/oplsaa.ff/aminoacids.vsd .
What is the problem? 2KO3.pdb was downloaded from PDB.

Best regards,

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