[gmx-users] Re Multiple Chain

[Mark Abraham]

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> >  For the single chain wiki, what is it talking about then?
> > 
> > http://www.gromacs.org/Documentation/How-tos/Multiple_Chains
> > 
> > It seems to me that one would be able to use the single chain pdb file.
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> To generate the system topology yes, but not to replicate the coordinates. 

Bleah. Caffeine deficit.

A single-molecule .pdb file can be used to generate a topology with pdb2gmx, and that can be changed by hand for multiple such molecules, however the corresponding multiple-molecule structure file needs to be sourced seperately, e.g. with genconf.

Mark



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