[gmx-users] How to extend Ryckaert-Bellemans parameters?
David van der Spoel
spoel at xray.bmc.uu.se
Wed Mar 21 08:43:58 CET 2007
Mark Abraham wrote:
> Nicolas Sapay wrote:
>> As it is not possible to do that in the ffxxxbon.itp file, I was sure
>> it was the same thing in all other files. But it works perfectly with
>> my .top files... Thanks!
> It should work in the .itp file too, since your .top file is just
> including that... The trick here is that if you use the same atom set
> and function type, it will over-write any previous occurrence.
It does *not* work in the e.g. bondtypes.itp, but it does work in any
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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