[gmx-users] Question about generating top file with different angle functions.

Zhenhai Li shibalagu.thu at gmail.com
Thu Aug 6 04:56:32 CEST 2015

Dear GMX-users,

Recently I am trying to adding a residue to a force field. I have followed
the instruction of "how to adding residue" on the website. And right now I
can generate the top file from PDB file with pdb2gmx command. However some
of the angle function in the residue is different from the default one in
rtp file in the force field. Therefore there are some mistake on the angle
function of the new residue in the top file generated by pdb2gmx. And when
I use grompp command to generate .tpr file, I will get error like "No
default U-B types"

I am not sure if there's a way to define angle type for specific angle
interaction in force field to make pdb2gmx overwrite angle function type
for those angle interaction, or I have to manually change those angle type?

Thank you very much


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