[gmx-users] Regarding rigidity of water models

João Henriques joao.m.a.henriques at gmail.com
Fri Jun 8 10:54:37 CEST 2018


[1] CHARMM36 is to be used with the CHARMM-modified TIP3P water model
(TIP3P with LJ parameters on the water molecule hydrogen atoms).

[2] By default it's rigid, but check "define =" under your mdout.mdp file.
If there's no -DFLEXIBLE, then it's rigid.

[3] No idea of what that is, sorry.


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