[gmx-users] Three-site model for acetonitrile

[Christoph Freudenberger]

Anton Feenstra wrote:
> Christoph Freudenberger wrote:
> 
> [...]
> 
>>The problem is, that the system "freezes" in longterm simulations.
> 
> [...]
> 
>>Can you give me a hint, what is wrong here?
> 
> 
> Do you use constraints for the bonds? 
no
> Do you use temperature coupling?
yes

> How do you treat electrostatics?
PME

Here's the part of my .mdp you might be interested in:
;treatment of electrostatic interactions
coulombtype              = PME
fourierspacing           = 0.12
pme_order                = 4
ewald_rtol               = 1e-5
optimize_fft             = yes
;treatment of van der waals interactions
vdwtype                  = Cut-off
;Temperature coupling
tcoupl                   = berendsen
tc-grps                  = System
tau_t                    = 0.1
ref_t                    = 300
;Pressure coupling
pcoupl                   = berendsen
pcoupltype               = isotropic
tau_p                    = 0.1
compressibility          = 4.5e-5
ref_p                    = 1.0

regards
-- 
Christoph Freudenberger
Abt. Organische Chemie I AK Siehl - Uni Ulm -Tel: ++49-731-502-2785