[gmx-users] redundancies in the .itp file

Justin A. Lemkul jalemkul at vt.edu
Wed Jun 16 13:00:16 CEST 2010

Víctor Bahamonde wrote:
> Dear users
> I have created a .itp file with the program TopolGen, published in the 
> website of GROMACS. to review the angles, I see that there are 
> redundancies. This will affect the results of molecular dynamics 
> calculation?. What should I do with them? (delete?)
> Thanks in advance!

I've never seen this happen before.  Could you send me your coordinate file and 
resulting topology (off-list) so I can debug?


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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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