[gmx-users] Force field definitions in 4.0 and 4.5

Justin A. Lemkul jalemkul at vt.edu
Mon Oct 11 16:45:25 CEST 2010

ms wrote:
> Dear users,
> I am currently using GROMACS 4.0.7 with a custom force field I developed 
> (coarse-grained model I am developing). I want to jump to 4.5 , but I 
> wonder if something in the syntax of force fields has changed from 4.0.x 
> to 4.5 :just to know in advance if I have to change the files or if I 
> can just copy-and-paste them :)

You should be able to rename the files to fit the new directory scheme and put 
all of them together in a <name>.ff subdirectory.  I've done that with a few 
custom force fields and it seems to work just fine.


> thanks!
> Massimo


Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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