[gmx-users] ffgmxbon.itp ZN NR5 data

[Antonio Sergio Kimus Braz]

Hi for all ...
Can somebody help me,?

for make a bonded interaction between
HIS an Zinc atom (in protein with HIS redisidues make bond with a Zn atom by
its NE2 atoms)

I need edit some files ../top
first I need modify ffgmxbon.itp

 The references about FE NR5 is only example ...

I really need put the valeus for ZN NR5 interaction (???)

*ffgmxbon.itp*,

[ bondtypes ]

; i j func b0 kb

FE NR5 1 0.19800 418400.

 ZN NR5 ????????????????????????

[ angletypes ]

; i j k func th0 cth

FE NR5 CR51 1 125.000 251.040

NP FE NR5 1 115.000 41.840

 ZN NR5 ???????????????????????????????

?? ZN NR5 ?????????????????????????

 [ dihedraltypes ]

; j k func phi0 cp mult

FE NR5 1 0.000 0.000 4


ZN NR5 1?????????????????????????????


 thanks !
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