ilona.bal...@bioquant.uni-heidelberg.de wrote:
Hi Gerrit,
I would like to use 6-31G** for my QMMM-calculation. Since sulfur is
part of my QM system, I consider that a sensible thing to do.
Unfortunately, it is not implemented in Gromacs, so I tried to add that
bit myself.
Here's the point where I got stuck:
src/mdlib/qm_gaussian.c translates the basis set is converted via
"ivec" to some number format for gaussian (line 75-84). How did you get
the numbers in {} and what do they mean?
Follow the usage of the data in that file - search for basisset, and
then the data structure to which the integers get mapped. It seems clear
to me they're being used to create a Gaussian route. The correct values
for other basis sets will be determined by Gaussian, so try its
documentation.
The other part where I am insecure is include/types/enums.h, line 199-203:
enum {
eQMbasisSTO3G, eQMbasisSTO3G2, eQMbasis321G,
eQMbasis321Gp, eQMbasis321dGp, eQMbasis621G,
eQMbasis631G, eQMbasis631Gp, eQMbasis631dGp,
eQMbasis6311G, eQMbasisNR
};
Obviously, names are just listed here, so I think of just adding
"eQMbasis631Gdp" for 6-31G** which is equal to 6-31G(d,p). Would that
conflict with eQMbasis631dGp which stands for 6-31+G* ?
Sort of. You can see from the usage of eQMbasisNR here and everywhere
else (grep is your friend) that the lengths of various data structures
must match. This is a recurring GROMACS-ism. If you extend all such by
inserting an entry corresponding to 6-31G** I suspect it will just work.
Mark
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