[gmx-users] query regarding Fe4S4

Mark Abraham Mark.Abraham at anu.edu.au
Mon Jul 20 09:41:39 CEST 2009

subarna thakur wrote:
> Hello 
> I have generated the individual charges of Fe4S4 cluster with Gaussian programm.I have all the interatomic distances and diherdral.I ahve also generated the .top file of the Fe4S4 cluster with the help of mktop pogramm.Can anybody please suggest how do I generated the .itp file for the Fe4S4 cluster.Do I have to do it manually? Isnt there any other way?

See http://oldwiki.gromacs.org/index.php/Exotic_Species

You will need a lot more information before you can construct a useful 
topology - by hand or using a tool.


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