On 2012-07-12 14:01, Markus Kaukonen wrote:
Dear Gromacs,
Is there really no other way to get the potential energy of the system
more accurately (6 digits)
than compiling in double precision?
Gromacs is giving eight digits after an succesfull cg minimization
even when compiled with single precision.
Eight digits would be enough for me.
Terveisin, Markus
g_energy -dp IIRC.
g_energy -h is your friend. By the way in single precision you have 7-8
digits only.
On 7/11/12 3:14 PM, Markus Kaukonen wrote:
Dear Gromacs,
I'm trying to build a QM/MM with gromacs as MM.
The thing would be run by ASE-simulation environment
(https://wiki.fysik.dtu.dk/ase/).
Question: I'm trying to get the potential energy of a single atomic
configutation.
Is it possible to get the potential energy of a given configuration
with more than 5 digits?
Compile and run in double precision.
-Justin
--
David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205.
[email protected] http://folding.bmc.uu.se
--
gmx-users mailing list [email protected]
http://lists.gromacs.org/mailman/listinfo/gmx-users
* Only plain text messages are allowed!
* Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
* Please don't post (un)subscribe requests to the list. Use the
www interface or send it to [email protected].
* Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
