{
const char *desc[] = {
"[TT]g_lie[tt] computes a free energy estimate based on an energy analysis",
- "from. One needs an energy file with the following components:",
- "Coul (A-B) LJ-SR (A-B) etc."
+ "from nonbonded energies. One needs an energy file with the following components:",
+ "Coul-(A-B) LJ-SR (A-B) etc.[PAR]",
+ "To utilize [TT]g_lie[tt] correctly, two simulations are required: one with the",
+ "molecule of interest bound to its receptor and one with the molecule in water.",
+ "Both need to utilize [TT]energygrps[tt] such that Coul-SR(A-B), LJ-SR(A-B), etc. terms",
+ "are written to the [TT].edr[tt] file. Values from the molecule-in-water simulation",
+ "are necessary for supplying suitable values for -Elj and -Eqq."
};
static real lie_lj = 0, lie_qq = 0, fac_lj = 0.181, fac_qq = 0.5;
static const char *ligand = "none";
ld = analyze_names(nre, enm, ligand);
snew(fr, 1);
+
out = xvgropen(ftp2fn(efXVG, NFILE, fnm), "LIE free energy estimate",
"Time (ps)", "DGbind (kJ/mol)", oenv);
while (do_enx(fp, fr))