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
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 -- --www=http://www.iki.fi/markus.kaukonen [email protected] --office: Karjaan lukio --home: Viinirinne 3 F 12, 02630 Espoo, FIN --tel: h 045-1242068 -- 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
