This subfolder contains inputs files used to run the MD simulations for the resulting MMPB/GBSA calculations that follow.

The trajectory output from "prod1.in" is used as input for the MMPB/GBSA calculations (this will be 300 frames per run).
The input file eqnpt.in contains the 1 ns used prior to the production (idential parameters to prod1.in)

# Run order is as follows:
minsolv.in 
mdsolv.in 
min.in
heat.in 
npt1.in 
npt2.in
npt3.in
npt4.in
eqnpt.in
prod1.in

