[gmx-users] Metalloprotein simulation

[Ranjit Sudhakar Ranbhor]

Hi,

Have anybody used Gromacs for metalloprotein simulation (other than Zn)? I
am trying to do MD for nonheme iron (FE2+) protein. But when I looked into
ffgmxnb.itp, there are no (ie assigned zero) C6 and C12 parameters defined
for FE (although FE is present in ffgmx.atp). Is there any particular
reason why C6 and C12 parameters for FE are 0 in ffgmxnb.itp? Also if I
have to get these parameters for FE, how should I proceed for the same?

Thanking you.

Ranjit Ranbhor


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Ranjit Sudhakar Ranbhor
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Research Scholar
Biotechnology Centre
Indian Institute of Technology-Bombay
Powai, Mumbai-400 076.
India.
Tel: (91)-(022)-25764780 (Internal: 4780)
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Web site:http//www.btc.iitb.ac.in/~ranjit
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