Yes, I've checked water energy with gaussian09:
gaussian(am1) : E=-0.09326880 a.u.
gromacs/mopac(am1): E=-0.09318 a.u.
I supposed the differences may arise from some differences in the
implementation in both codes (gaussian an mopac). I still have to go
through some other
Hi all
I post here the present status of my query in case my findings may be
helpful for someone else. In the case B (using gfortran to compile
libmopac) I have some success building g the gromacs binary for mdrun in
my x86_64 system.
**A
Regarding the compilation with ifort, making test wit
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