[gmx-users] FeS cluster

subarna thakur thakur.subarna at yahoo.co.in
Tue Jul 28 08:16:17 CEST 2009

We dont have the parameters for Fe4S4 cluster in any of the the gomacs force fields but if we able to make the .itp file for the cluster manually with the help of Quantum mechanical calculations, can we place the .itp file of fe4s4 in the include section of the  protein .top file later as done in the case of drug/enzyme tutorial of gromacs.Can we fellow the steps given in the tutorial for the Fe4S4 cluster?

With regards

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