[gmx-users] an error for mdrun

[15110700076 at fudan.edu.cn]

Hello,
     everyone.
     I recently created a system for PDE2 , a protein containing two ions (Zn and Mg) in its pocket. The distance between the  two ions is about 3.9 Å. Thus the strong   electrostatic force
 between them made the system blow up. One part of my .mdp parameters are here:

;neighbor searching

nstlist         =10

ns_type         =grid

pbc             =xyz

rlist           =1.4

;electrostatics

coulombtype     =PME

rcoulomb        =1.4

;vdw

vdwtype         =Cut-off

rvdw            =1.4

dispCorr        =EnerPres

;Ewald

fourierspacing  =0.1

pme_order       =4

ewald_rtol      =1e-5


How can I do to overcome it? thank you！


Best wishes, 

------------------------------------------------------------

Qing Liu

Fudan Univ.

E-mail: 15110700076 at fudan.edu.cn