[gmx-users] (no subject)

[Naser, Md Abu]

Hi All,


ASSUMTION: Bad starting structure

PROBLEM: 1-4 interaction longer than.../large velocity of center of mass

FACTS:
a) energy minimized well with double precision
b) system net charge = -22.816e 
c) electrostatic method = cut-off

TRIED AND FAILED: setting LOGBUFS=0
                          

INFORMATION SHOUGHT :
possible ways to resolve the problem

With regards,
Abu Naser
PhD Student
School Of Life Sciences
Heriot-Watt University
Edinburgh
EH14 4AS 
Email: mn2 at hw.ac.uk
Phone: +44(0)1314518265
Mobile:+44(0)7814877110

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