[gmx-users] Ryckeart Bellemans parameters for Fe coupled to cystines

saurabh shakya shakya_79 at yahoo.com
Fri Dec 12 18:41:01 CET 2003

I am trying to perform a MD simulation on a protein
with Fe coupled to cystines . I have made all the
necessary additions to the topology file like
bonds,pairs,angles but I am not sure how to add the
Ryckeart Bellemans parameters for the dihedral for
this additional Fe .  Specifying the dihedral as a
proper dihedral (type 1) always leads to links error
with the hydrogens of cystines rotating more than 30
degrees. Can I specify dihedral as proper(type 1) in
place of RB type (type 3).
Any suggestion is welcome.

Best Regards

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