Mark Abraham wrote:
Justin M. Shorb wrote:
Greetings!
I have been running gromacs to simulate a chromophore (NMAd) in water.
I have verified that the coulombic force is calculated correctly by
doing a rerun of the simulation trajectory and extracting the forces
from a forcefield of vanishing
Justin M. Shorb wrote:
Greetings!
I have been running gromacs to simulate a chromophore (NMAd) in water. I
have verified that the coulombic force is calculated correctly by doing
a rerun of the simulation trajectory and extracting the forces from a
forcefield of vanishing force constants (thu
Greetings!
I have been running gromacs to simulate a chromophore (NMAd) in water.
I have verified that the coulombic force is calculated correctly by
doing a rerun of the simulation trajectory and extracting the forces
from a forcefield of vanishing force constants (thus removing all vdW
and
Hi,
Where I've gotten is to: /src/gmxlib/nonbonded/nonbonded.c which
calls the machine specific kernels. I am more than willing to work
through this myself, but can anybody point me to a good book/site
that explains what is actually going on when Gromacs looks up
these forces?
Try r
Justin M. Shorb wrote:
Greetings!
I have managed to hack through all the Gromacs code and at the bottom of
it all are machine-run look up tables. Does anyone know of where I can
find the organization of these tables and the way they are called
through the program? Or possibly, if anybody has
Greetings!
I have managed to hack through all the Gromacs code and at the bottom
of it all are machine-run look up tables. Does anyone know of where I
can find the organization of these tables and the way they are called
through the program? Or possibly, if anybody has written their own code
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