> Hello, > > I'm testing an implementation of the CHARMM force field in Gromacs. For > the moment, I just work on simple systems and the energies seems to be > correct. Gromacs gives energy values with 5 decimals. Is it possible to > print these values with 6, 8 or 10 decimals? I want to have a precise idea > of the accuracy of this implementation.
Use g_energy > Additionaly, can someone confirm that the electrostatic-to-energy > conversion factor is indeed 138.935485 kJ.nm/mol.e by default? Yup, as in section 2.2 of the manual. Mark _______________________________________________ gmx-users mailing list [email protected] http://www.gromacs.org/mailman/listinfo/gmx-users 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/mailing_lists/users.php
