Talk:DL POLY: Difference between revisions

From SklogWiki
Jump to navigation Jump to search
(New page: what's the unit of force in CONFIG and REVCON file?)
 
No edit summary
Line 1: Line 1:
what's the unit of force in CONFIG and REVCON file?
what's the unit of force in CONFIG and REVCON file?
:Interesting question. Having just taken a look at a [http://www.cse.scitech.ac.uk/ccg/software/DL_POLY/MANUALS/USRMAN3.09.pdf DL_POLY User Manual] there does not appear to be an explicit expression (CONFIG section 5.1.2, and REVCON, section 5.2.4). Given that force has the SI units of kg·m/s², presumably one would use the corresponding 'DLPOLY' units (section 1.3.8), i.e. [[amu]] for the mass, Angstroms for the length, and picoseconds for the time, and some corresponding pre-factor. All said and done I think it is worth asking why do you want to know the units of force in CONFIG. For example, if you are starting a new simulation (if I remember correctly since it has been quire a while now) just start the simulation with the coordinates (levcfg =0) and let DLPOLY do the rest via a [[Thermostats | thermostat]]. All the best --[[User:Carl McBride | <b><FONT COLOR="#8B3A3A">Carl McBride</FONT></b>]] ([[User_talk:Carl_McBride |talk]]) 17:56, 24 November 2008 (CET)

Revision as of 17:56, 24 November 2008

what's the unit of force in CONFIG and REVCON file?

Interesting question. Having just taken a look at a DL_POLY User Manual there does not appear to be an explicit expression (CONFIG section 5.1.2, and REVCON, section 5.2.4). Given that force has the SI units of kg·m/s², presumably one would use the corresponding 'DLPOLY' units (section 1.3.8), i.e. amu for the mass, Angstroms for the length, and picoseconds for the time, and some corresponding pre-factor. All said and done I think it is worth asking why do you want to know the units of force in CONFIG. For example, if you are starting a new simulation (if I remember correctly since it has been quire a while now) just start the simulation with the coordinates (levcfg =0) and let DLPOLY do the rest via a thermostat. All the best -- Carl McBride (talk) 17:56, 24 November 2008 (CET)