[gmx-users] atom labeling in forcefield file and pdb are different

Sanchaita sanchaita at tezu.ernet.in
Fri Apr 4 10:47:13 CEST 2014


Hi, I am trying to perform the simulations of a particular protein having 
NADH as a cofactor.  However, when I try to run pdb2gmx command it 
shows an error. It seems that the gromos96 43a2 force field has parameters 
for NADH but the labeling do not match the labeling done in the pdb file. 
What do I do? Please help. 

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