[gmx-users] DNA virtual site with Charmm force field

Terry terrencesun at gmail.com
Wed Jul 1 11:23:34 CEST 2015

Hi all,

I'm trying to use virtual sites in a DNA in water simulation with Charmm27
force field. When feeding my pdb to pdb2gmx with this cammand "pdb2gmx -f
my_DNA.pdb -vsite hydrogens', it gives me this error

Fatal error:
No vsite database NH2 entry for type NN1

Is this not implemented or did I miss something? Any input would be


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