Dear All, I rephrase my question (for the original see below).
Is there any (easy) way to give gromacs (mdrun -rerun) accurate coordinates for a single point calculation (to get accurate energy and forces)? The accuracy of .pdb and .gro formats is not sufficient and .g96 format reading seems to be broken. Terveisin, Markus >Are there any ways to read/convert positions in .g96 file format and >keep the precision (%15.9f) >for a structure to be read by mdrun -rerun myfile.g96 ? >I get an annoying error message: >>Reading trajectories in .g96 format is broken. Please use a different file >>format. >with mdrun and trjconv -- --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
