[gmx-users] add a new bond to a force field

[Shima Arasteh]

Dear gmx friends,

I'm supposed to add a bond not defined in bond-types by default. I used cgenff and got the bond parameters as this:

CG2O1  HGR52   317.13     1.1000 ! FORM, formamide reverted to value from par_all22_prot.inp and par_cgenff_1d.inp

I know the atomtypes are not in agreement, so modified it as :
C          H           317.13     1.1000 ! FORM, formamide reverted to value from par_all22_prot.inp and par_cgenff_1d.inp


Now should I add this parameters directly to the bondtypes section in ffbonded.itp file of charmm36 FF? Does this line need to be modified anymore? 


Thanks for your suggestions and replies.
Sincerely,
Shima