[gmx-users] redundancies in the .itp file

[Justin A. Lemkul]

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?

-Justin

> 
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Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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