diff --git a/doc/doc_mol22lt.md b/doc/doc_mol22lt.md index 74acb6e..87ae104 100644 --- a/doc/doc_mol22lt.md +++ b/doc/doc_mol22lt.md @@ -271,7 +271,7 @@ Make sure they remain uniquely named, even after changing capitalization.)* ## Working with multiple chains -As a workaround, if your MOL2 file contains multiple chains, +If your MOL2 file contains multiple chains, split it into multiple MOL2 files (one per chain). Then convert each file separately. Afterwards, if you want to define a large molecular complex @@ -281,8 +281,8 @@ multiple chain subunits. For example, suppose we have a .mol2 file containing two chains. If we split that file into two files ("chainA.mol2", "chainB.mol2"), we can create two .lt files, one for each chain: ``` -mol22lt.py --in chainA.mol2 --out chainA.lt --name ChainA --ff GAFF2 --ff-file "gaff2.lt -mol22lt.py --in chainB.mol2 --out chainB.lt --name ChainB --ff GAFF2 --ff-file "gaff2.lt +mol22lt.py --in chainA.mol2 --out chainA.lt --name ChainA --ff GAFF2 --ff-file "gaff2.lt" +mol22lt.py --in chainB.mol2 --out chainB.lt --name ChainB --ff GAFF2 --ff-file "gaff2.lt" ``` Then we can then can manually create a new .lt file (eg. "protein_with_2_chains.lt") diff --git a/doc/moltemplate_manual_src/moltemplate_manual.tex b/doc/moltemplate_manual_src/moltemplate_manual.tex index 77d79f6..9d15cf8 100644 --- a/doc/moltemplate_manual_src/moltemplate_manual.tex +++ b/doc/moltemplate_manual_src/moltemplate_manual.tex @@ -1477,7 +1477,7 @@ \subsection{Simulating a box of water using moltemplate and LAMMPS} %combining this LT file with other LT files.) In addition to coordinates, topology and force-field settings, ``LT'' files can optionally include any other kind of LAMMPS settings -including RATTLE constraints, k-space settings, and even group definitions. +including RATTLE or SHAKE constraints, k-space settings, and even group definitions. %\pagebreak \begin{verbatim} # (NOTE: Text following '#' characters are comments) @@ -1544,8 +1544,8 @@ \subsection{Simulating a box of water using moltemplate and LAMMPS} # Group definitions and constraints can also go in the "In Settings" section group spce type @atom:O @atom:H - fix fRATTLE spce rattle 0.0001 10 100 b @bond:OH a @angle:HOH - # (lammps quirk: Remember to "unfix fRATTLE" during minimization.) + fix fSHAKE spce shake 0.0001 10 100 b @bond:OH a @angle:HOH + # (lammps quirk: Remember to "unfix fSHAKE" during minimization.) } # LAMMPS supports a large number of force-field styles. We must select @@ -3960,8 +3960,8 @@ \subsection{Mixing molecule types} # miscellaneous write_once("In Settings") { group spce type @atom:O @atom:H - fix fRATTLE spce rattle 0.0001 10 100 b @bond:OH a @angle:HOH - # (Remember to "unfix" fRATTLE during minimization.) + fix fSHAKE spce shake 0.0001 10 100 b @bond:OH a @angle:HOH + # (Remember to "unfix" fSHAKE during minimization.) } } # SPCE