"compute a potential of mean force (PMF). [PAR] ",
"At present, three input modes are supported.[BR]",
"[TT]*[tt] With option [TT]-it[tt], the user provides a file which contains the",
- " file names of the umbrella simulation run-input files ([TT].tpr[tt] files),",
+ " file names of the umbrella simulation run-input files ([REF].tpr[ref] files),",
" AND, with option [TT]-ix[tt], a file which contains file names of",
- " the pullx [TT]mdrun[tt] output files. The [TT].tpr[tt] and pullx files must",
- " be in corresponding order, i.e. the first [TT].tpr[tt] created the",
+ " the pullx [TT]mdrun[tt] output files. The [REF].tpr[ref] and pullx files must",
+ " be in corresponding order, i.e. the first [REF].tpr[ref] created the",
" first pullx, etc.[BR]",
"[TT]*[tt] Same as the previous input mode, except that the the user",
" provides the pull force output file names ([TT]pullf.xvg[tt]) with option [TT]-if[tt].",
" From the pull force the position in the umbrella potential is",
" computed. This does not work with tabulated umbrella potentials.[BR]"
- "[TT]*[tt] With option [TT]-ip[tt], the user provides file names of (gzipped) [TT].pdo[tt] files, i.e.",
+ "[TT]*[tt] With option [TT]-ip[tt], the user provides file names of (gzipped) [REF].pdo[ref] files, i.e.",
" the GROMACS 3.3 umbrella output files. If you have some unusual"
- " reaction coordinate you may also generate your own [TT].pdo[tt] files and",
- " feed them with the [TT]-ip[tt] option into to [THISMODULE]. The [TT].pdo[tt] file header",
+ " reaction coordinate you may also generate your own [REF].pdo[ref] files and",
+ " feed them with the [TT]-ip[tt] option into to [THISMODULE]. The [REF].pdo[ref] file header",
" must be similar to the following:[PAR]",
"# UMBRELLA 3.0[BR]",
"# Component selection: 0 0 1[BR]",
"may (of course) differ. Following the header, a time column and ",
"a data column for each pull group follows (i.e. the displacement",
"with respect to the umbrella center). Up to four pull groups are possible ",
- "per [TT].pdo[tt] file at present.[PAR]",
+ "per [REF].pdo[ref] file at present.[PAR]",
"By default, all pull groups found in all pullx/pullf files are used in WHAM. If only ",
"some of the pull groups should be used, a pull group selection file (option [TT]-is[tt]) can ",
"be provided. The selection file must contain one line for each tpr file in tpr-files.dat.",
" [TT]-hist[tt] Histograms output file[BR]",
"Always check whether the histograms sufficiently overlap.[PAR]",
"The umbrella potential is assumed to be harmonic and the force constants are ",
- "read from the [TT].tpr[tt] or [TT].pdo[tt] files. If a non-harmonic umbrella force was applied ",
+ "read from the [REF].tpr[ref] or [REF].pdo[ref] files. If a non-harmonic umbrella force was applied ",
"a tabulated potential can be provided with [TT]-tab[tt].[PAR]",
"WHAM OPTIONS[BR]------------[BR]",
" [TT]-bins[tt] Number of bins used in analysis[BR]",
"less robust) method such as fitting to a double exponential, you can ",
"compute the IACTs with [gmx-analyze] and provide them to [THISMODULE] with the file ",
"[TT]iact-in.dat[tt] (option [TT]-iiact[tt]), which should contain one line per ",
- "input file ([TT].pdo[tt] or pullx/f file) and one column per pull group in the respective file.[PAR]",
+ "input file ([REF].pdo[ref] or pullx/f file) and one column per pull group in the respective file.[PAR]",
"ERROR ANALYSIS[BR]--------------[BR]",
"Statistical errors may be estimated with bootstrap analysis. Use it with care, ",
"otherwise the statistical error may be substantially underestimated. ",