[gmx-users] print out energy values with more decimals

Nicolas SAPAY nsapay at ucalgary.ca
Fri Dec 8 23:35:19 CET 2006


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.

Additionaly, can someone confirm that the electrostatic-to-energy
conversion factor is indeed 138.935485 kJ.nm/mol.e by default?



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