[gmx-users] The problem of converting CGenff parameters to those of Gromacs

spin spin at mail.ustc.edu.cn
Mon Oct 15 16:27:51 CEST 2012

Hello, everyone.

I used the Mark's script's to convert the CGenff (version 2b7 ) parameter
file to Gromacs .itp files. In the ffcharmmnb.itp, the script gave the c6
and c12, while the charmm's ffnonbond.itp showed  epsilon and sigma.I do not
understand the relation between the  c6/c12 and epsilon and sigma, and I
have a poor Perl skill. Can someone give me a solution?  In addition, the
script makes all atoms' charge zero in the file, which is not the case in
the ffnonbond.itp. Why is it?

Thank you!

Qing Liu

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