[gmx-users] Enthalpy of Vaporization

[Fabian Casteblanco]

Thanks Justin.  That clarified a lot.  I'm having trouble simulating
the 1 molecule of gas methanol.  I took the original energy minimized
molecule and I'm trying to start it off on NVT using the following
*.mdp file.  I got rid of PBC (ns_type=simple) and I set
rlist=infinite.  After correcting some errors, "Can not have
dispersion correction with pbc=no", (set dispcorr=no), and setting
nstlist=0 since Gromacs says simulating without cut-offs is usually
faster with nstlist=0, I now keep getting an error saying "Can not
have nstlist<=0 with twin-range interactions".   Should nstlist be =0
as it says in the Gromacs manual when simulating with no cut-offs for
pbc=no?  It says I can not have Ewald with pbc=no which makes sense
but I don't know what to replace it with.

Thanks Justin. I appreciate your help.

-- 
Best regards,

Fabian F. Casteblanco
Rutgers University --
Chemical Engineering PhD Student
C: +908 917 0723
E:  fabian.casteblanco at gmail.com
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