[gmx-users] Topology files

Justin A. Lemkul jalemkul at vt.edu
Tue Feb 28 23:46:53 CET 2012

kirtana S wrote:
> For example if I have a polystyrene polymer chains and monomers of user 
> defined solvent . I need to construct the .itp file by hand . 

Polystyrene is most easily generated using .rtp entries in pdb2gmx.  The solvent 
can be described by manually created .itp files.




Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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