Energies and PMVs for Ramachandran surface of Ac-Ala-NHMe calculated with ff19SB+RISM
Subdirectory structures contains optimized structures with ff19SB/ALPB
1bar_pmv.dat and 10kbar_pmv.dat contain the pmv c(second column) and h(third column)
1bar_rismdata.dat and 10kbar_rismdata.dat contain the myex from ff14SB+RISM calculations
ff19sbAla_rism_1bar_energy.dat and ff19sbAla_rism_10kbar_energy.dat contain phi,psi, and combined free energy
intranenergy.dat contains the intramolecular energy from ff14SB
