[gmx-users] add a new bond to a force field
shima_arasteh2001 at yahoo.com
Wed Aug 8 20:58:23 CEST 2012
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.
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