ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13615 f3b2605a-c512-4ea7-a41b-209d697bcdaa

Browse Source
This commit is contained in:
sjplimp
2015-07-16 21:53:47 +00:00
parent b96e60f567
commit e4e7165fd2
4 changed files with 48 additions and 36 deletions
Download Patch File Download Diff File Expand all files Collapse all files

8
doc/write_data.txt
View File

@ -14,7 +14,8 @@ write_data file keyword value ... :pre
file = name of data file to write out :ulb,l
zero or more keyword/value pairs may be appended :l
keyword = {pair} :l
keyword = {pair} or {nocoeff} :l
{nocoeff} = do not write out force field info
{pair} value = {ii} or {ij}
{ii} = write one line of pair coefficient info per atom type
{ij} = write one line of pair coefficient info per IJ atom type pair :pre
@ -77,6 +78,11 @@ data file is read.
:line
The {nocoeff} keyword requests that no force field parameters should
be written to the data file. This can be very helpful, if one wants
to make significant changes to the force field or if the parameters
are read in separately anyway, e.g. from an include file.
The {pair} keyword lets you specify in what format the pair
coefficient information is written into the data file. If the value
is specified as {ii}, then one line per atom type is written, to