GROMACS version: 5.1.5
GROMACS modification: Yes/No
Dear Justin,
Would you please help me, how can the PME energy be decomposed into interactions between specific parts of the system (for example in Ligand-Complex tutorial)? Just SR interactions are important in this manner? Are the LJ-14 interactions as important as SR?
Best regards,
Ganj
The mesh term can’t be decomposed. 1-4 interactions are intramolecular so those don’t factor in to interaction energy.
Dear Justin,
Many thanks, How can I make a convergence test for free energy of methane in Free Energy Calculations tutorial?
Best regards,
Ganj
Like you would any other quantity. Analyze it in blocks of time and see if the result changes or remains within error.