Sample input file for PB calculationThis input file is meant to show only that gmx_MMPBSA works. Althought,we tried to used the input files as recommended in the Amber manual,some parameters have been changed to perform more expensive calculationsin a reasonable amount of time. Feel free to change the parameters according to what is better for your system.&generalsys_name="Prot-Lig-CHARMM",startframe=1,endframe=4,# In gmx_MMPBSA v1.5.0 we have added a new PB radii set named charmm_radii. # This radii set should be used only with systems prepared with CHARMM force fields. # Uncomment the line below to use charmm_radii set#PBRadii=7,/&pb# radiopt=0 is recommended which means using radii from the prmtop file for both the PB calculation and for the NP# calculationistrng=0.15, fillratio=4.0, radiopt=0/