[gmx-users] unity in ffbonded.itp

francesco oteri francesco.oteri at gmail.com
Wed Nov 23 17:14:46 CET 2011

Dear gromacs developers,
I would like to know what is the unity for armonic constraint in
In the user manual (Table 5.4) it is written that is kJ mol-1 nm-2  but in
the .itp file
I read  "C  C          1     0.1525   259408.0 ; new99"

I understand that 0.1525 is the equlibrium distance 5in nm) but 259408.0 KJ
it is almost high.
Maybe the right value is 259408.0 J ?

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