# Comment lines starting with hashtags will be ignored
#
# Your brief name for this protocol
Name: monte carlo free energy perturbation
#
# All software packages used and their versions:
Software: MCPro

#
# List any number of key computational parameters in the following lines:
Parameter: OPLS force field
Parameter: RESP charges, at HF6-31G* level.
Parameter: Windows per transformation: 20
Parameter: Assumed pH 7.4
Parameter: Typical simulation time per window: 50 ns
Parameter: Monte Carlo thermostat with time constant of 2 ps
Parameter: (etc.)
#
# Provide free text description of your method below. Use as many lines as you need. 
# The level of detail should be about what you would write for a publication.  
Method: The ligands were represented by the OPLS-AA force field and the TIP4P water model was used.
Metropolis Monte Carlo statistical mechanics (MC)
calculations were performed for a single solute in a periodic cube with 500 water molecules at
25 C and 1 atm in the isothermal-isobaric ensemble using MCPro.

