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Add placeholder citation. Fix formatting of help text.
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‎doc/cpptraj.bib‎

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@@ -144,7 +144,7 @@ @Article{Ester96
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}
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@Article{Roe13,
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author = {Roe, Daniel R. and Cheatham, III, T.E.},
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author = {Roe, Daniel R. and Cheatham, III, Thomas E.},
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title = {{PTRAJ and CPPTRAJ: Software for Processing and Analysis of
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Molecular Dynamics Trajectory Data}},
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journal = {J. Chem. Theory Comput.},
@@ -241,7 +241,7 @@ @Article{Hunenberger1995
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}
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@Article{Galindo2015,
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author = {Galindo-Murillo, Rodrigo and Roe, Daniel R. and Cheatham, III, T.E.},
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author = {Galindo-Murillo, Rodrigo and Roe, Daniel R. and Cheatham, III, Thomas E.},
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title = {{Convergence and reproducibility in molecular dynamics simulations
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of the DNA duplex d(GCACGAACGAACGAACGC)}},
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journal = {Biochim. Biophys. Acta},
@@ -426,3 +426,9 @@ @article{Chen2021
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year = {2021}
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}
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@article{Roe2022,
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author = {Roe, Daniel R. and Bergonzo, Christina},
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journal = {Journal of Computational Chemistry},
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title = {{PrepareForLeap: An Automated Tool for Fast PDB-to-Parameter Generation}},
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year = {2022}
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}

‎doc/cpptraj.lyx‎

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@@ -7149,8 +7149,11 @@ prepareforleap crdset <coords set> [frame <#>] name <out coords set>
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\end_layout
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\begin_layout LyX-Code
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[nowat [watermask <watermask>] [noh] [keepaltloc {<alt
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loc ID>|highestocc}]
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[nowat [watermask <watermask>] [noh]
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\end_layout
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\begin_layout LyX-Code
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[keepaltloc {<alt loc ID>|highestocc}]
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\end_layout
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\begin_layout LyX-Code
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\end_layout
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\begin_layout LyX-Code
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sugarmask <sugarmask> [noc1search] [nosplitres] [resmapfile
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<file>]
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sugarmask <sugarmask> [noc1search] [nosplitres]
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\end_layout
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\begin_layout LyX-Code
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[resmapfile <file>]
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\end_layout
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\begin_layout LyX-Code
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\end_layout
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\begin_layout Description
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[dterminemolmask
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[determinemolmask
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\begin_inset space ~
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\end_inset
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This command will prepare a structure (usually from a PDB) for processing
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with the Amber program LEaP to generate topology and coordinates files
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for MD simulations.
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\begin_inset CommandInset citation
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LatexCommand citep
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key "Roe2022"
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literal "true"
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\end_inset
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It will handle things like choosing alternate atom locations, removing
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waters/hydrogen atoms from the structure, renaming residues and generating
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'bond' commands for disulfide bonds, change histidine names based on any

‎src/Exec_PrepareForLeap.cpp‎

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@@ -3121,7 +3121,8 @@ void Exec_PrepareForLeap::Help() const
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"\t[pdbout <pdbfile> [terbymol]]\n"
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"\t[leapunitname <unit>] [out <leap input file> [runleap <ff file>]]\n"
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"\t[skiperrors]\n"
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"\t[nowat [watermask <watermask>] [noh] [keepaltloc {<alt loc ID>|highestocc}]\n"
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"\t[nowat [watermask <watermask>] [noh]\n"
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"\t[keepaltloc {<alt loc ID>|highestocc}]\n"
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"\t[stripmask <stripmask>] [solventresname <solventresname>]\n"
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"\t[molmask <molmask> ...] [determinemolmask <mask>]\n"
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"\t[{nohisdetect |\n"
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"\t existingdisulfides |\n"
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"\t [cysmask <cysmask>] [disulfidecut <cut>] [newcysname <name>]}]\n"
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"\t[{nosugars |\n"
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"\t sugarmask <sugarmask> [noc1search] [nosplitres] [resmapfile <file>]\n"
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"\t sugarmask <sugarmask> [noc1search] [nosplitres]\n"
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"\t [resmapfile <file>]\n"
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"\t [hasglycam] [determinesugarsby {geom|name}]\n"
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"\t }]\n"
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" Prepare the structure in the given coords set for easier processing\n"

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