Skip to content
Snippets Groups Projects
Commit 214f5fd7 authored by Giovanni Bussi's avatar Giovanni Bussi
Browse files

Typos

parent a47801fe
No related branches found
No related tags found
No related merge requests found
......@@ -39,10 +39,10 @@ Changes from version 2.0 which are relevant for users:
- \ref DUMPATOMS : PRECISION option to set number of digits in output file.
- \ref GROUP : NDX_FILE and NDX_GROUP options to import atom lists from ndx (gromacs) files.
- In many multicolvars, MIN and MAX options can be used.
- \ref HISTOGRAM: GRID_SPACING (alternative to GRID_BIN to set grid spacing),
- \ref HISTOGRAM : GRID_SPACING (alternative to GRID_BIN to set grid spacing),
FREQUENCY and FREE-ENERGY flags in addition to standard probability density,
additional option for KERNEL=NONE to accumulate standard histograms.
- \ref sum_hills: added options --spacing (alternative to --bin to set grid spacing)
- \ref sum_hills : added options --spacing (alternative to --bin to set grid spacing)
and --setmintozero to translate the minimum of the output files to zero.
- New features in MD patches (require repatch):
- Gromacs 4.6.5 support \ref COMMITTOR analysis.
......
......@@ -126,7 +126,7 @@ quantity for each of the atoms in the system:
where \f$q_{3m}(i)\f$ and \f$q_{3m}(j)\f$ are the 3rd order Steinhardt vectors calculated for atom \f$i\f$ and atom \f$j\f$ respectively and the asterix denotes complex
conjugation. The function
\f$\sigma( r_{ij} )\f$ is a \ref switching function that acts on the distance between atoms \f$i\f$ and \f$j\f$. The parameters of this function should be set
\f$\sigma( r_{ij} )\f$ is a \ref switchingfunction that acts on the distance between atoms \f$i\f$ and \f$j\f$. The parameters of this function should be set
so that it the function is equal to one when atom \f$j\f$ is in the first coordination sphere of atom \f$i\f$ and is zero otherwise. The sum in the numerator
of this expression is the dot product of the Steinhardt parameters for atoms \f$i\f$ and \f$j\f$ and thus measures the degree to which the orientations of these
adjacent atoms is correlated.
......
......@@ -126,7 +126,7 @@ quantity for each of the atoms in the system:
where \f$q_{4m}(i)\f$ and \f$q_{4m}(j)\f$ are the 4th order Steinhardt vectors calculated for atom \f$i\f$ and atom \f$j\f$ respectively and the asterix denotes
complex conjugation. The function
\f$\sigma( r_{ij} )\f$ is a \ref switching function that acts on the distance between atoms \f$i\f$ and \f$j\f$. The parameters of this function should be set
\f$\sigma( r_{ij} )\f$ is a \ref switchingfunction that acts on the distance between atoms \f$i\f$ and \f$j\f$. The parameters of this function should be set
so that it the function is equal to one when atom \f$j\f$ is in the first coordination sphere of atom \f$i\f$ and is zero otherwise. The sum in the numerator
of this expression is the dot product of the Steinhardt parameters for atoms \f$i\f$ and \f$j\f$ and thus measures the degree to which the orientations of these
adjacent atoms is correlated.
......
......@@ -126,7 +126,7 @@ quantity for each of the atoms in the system:
where \f$q_{6m}(i)\f$ and \f$q_{6m}(j)\f$ are the 6th order Steinhardt vectors calculated for atom \f$i\f$ and atom \f$j\f$ respectively and the asterix denotes
complex conjugation. The function
\f$\sigma( r_{ij} )\f$ is a \ref switching function that acts on the distance between atoms \f$i\f$ and \f$j\f$. The parameters of this function should be set
\f$\sigma( r_{ij} )\f$ is a \ref switchingfunction that acts on the distance between atoms \f$i\f$ and \f$j\f$. The parameters of this function should be set
so that it the function is equal to one when atom \f$j\f$ is in the first coordination sphere of atom \f$i\f$ and is zero otherwise. The sum in the numerator
of this expression is the dot product of the Steinhardt parameters for atoms \f$i\f$ and \f$j\f$ and thus measures the degree to which the orientations of these
adjacent atoms is correlated.
......
0% Loading or .
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment