GROMACS version: 2021.5
GROMACS modification: No
I do apologise if this is just me, missing something very obvious, but the value of the LJ \sigma parameter in the ffnonbonded.itp file within the charmm36-jul2021.ff.tgz force field does not look correct to me.
HWT4 1 1.008000 0.000 A 0.000000000000 0.0000000 ; Hydrogen for TIP4P water model
OWT4 8 16.000000 0.000 A 0.648520000000 0.6485200 ; Oxygen for TIP4P water model
In fact, given that it looks identical to the value of the \epsilon parameter, this smells like a copy/paste error to me. I believe the correct value should be 0.3154 (nm).
What’s even more suspicious is the fact that in the older version of the very same force field (e.g. charmm36-feb2021.ff.tgz), the value of \sigma appears to be the correct one instead.
Any hint/comment would be very much appreciated.
Thank you for your help.