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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15563 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2016-09-10 19:48:18 +00:00
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doc/src/fix_restrain.txt
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@ -41,15 +41,26 @@ fix texas_holdem all restrain dihedral 1 2 3 4 0.0 2000.0 120.0 dihedral 1 2 3 5
Restrain the motion of the specified sets of atoms by making them part
of a bond or angle or dihedral interaction whose strength can vary
over time during a simulation. This is functionally equivalent to
over time during a simulation. This is functionally similar to
creating a bond or angle or dihedral for the same atoms in a data
file, as specified by the "read_data"_read_data.html command, albeit
with a time-varying pre-factor coefficient. For the purpose of
forcefield parameter-fitting or mapping a molecular potential energy
surface, this fix reduces the hassle and risk associated with
modifying data files. In other words, use this fix to temporarily
force a molecule to adopt a particular conformation. To create a
permanent bond or angle or dihedral, you should modify the data file.
with a time-varying pre-factor coefficient, and except for exclusion
rules, as explained below.
For the purpose of forcefield parameter-fitting or mapping a molecular
potential energy surface, this fix reduces the hassle and risk
associated with modifying data files. In other words, use this fix to
temporarily force a molecule to adopt a particular conformation. To
create a permanent bond or angle or dihedral, you should modify the
data file.
NOTE: Adding a bond/angle/dihedral with this command does not apply
the exclusion rules and weighting factors specified by the
"special_bonds"_special_bonds.html command to atoms in the restraint
that are now bonded (1-2,1-3,1-4 neighbors) as a result. If they are
close enough to interact in a "pair_style"_pair_style.html sense
(non-bonded interaction), then the bond/angle/dihedral restraint
interaction will simply be superposed on top of that interaction.
The group-ID specified by this fix is ignored.