[gmx-users] Isovaline vs Valine

[David van der Spoel]

Alex Simperler wrote:
> Dear Gromacs Users!
> I have Isovaline in my Protein. It is not supported in the 
> aminoacids.dat file.  Can I simply call it VAL for the calculations or 
> do I need to insert the data by hand. Is there any routine described 
> online that tells me what I have to change?

make a new residue defintion. chapter 5 of the manual.

> Regards
> Alex  
> 
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-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se
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