Tutorial to run the AMBER umbrella COM restraint code and derive the free energy of transfer profile for methanol through a DMPC membrane. This tutorial uses the AMBER16 center-of-mass (COM) umbrella ...

&rst iat=-1,-1, r1=-99.0, r2=DISTHERE, r3=DISTHERE, r4=99.0, rk2=2.5, rk3=2.5, iresid=0, fxyz=0,0,1, outxyz=1, igr1=1,2,3,4,5,6, igr2=67,185,303,421,539,657,775,893 ...