Hi,
After one of my simulation had crashed, I had used gmxdump to look into it.
What stoke me was the all atoms have the same atomnumer:
atom[ 0]={type= 0, typeB= 0, ptype= Atom, m= 1.40067e+01, q=
1.29000e-01, mB= 1.40067e+01, qB= 1.29000e-01, resnr= 0,
atomnumber=-12345}
atom[ 1]={type= 1, typeB= 1, ptype= Atom, m= 1.00800e+00,
q= 2.48000e-01, mB= 1.00800e+00, qB= 2.48000e-01, resnr= 0,
atomnumber=-12345}
atom[ 2]={type= 1, typeB= 1, ptype= Atom, m= 1.00800e+00,
q= 2.48000e-01, mB= 1.00800e+00, qB= 2.48000e-01, resnr= 0,
atomnumber=-12345}
atom[ 3]={type= 1, typeB= 1, ptype= Atom, m= 1.00800e+00,
q= 2.48000e-01, mB= 1.00800e+00, qB= 2.48000e-01, resnr= 0,
atomnumber=-12345}
atom[ 4]={type= 2, typeB= 2, ptype= Atom, m= 1.30190e+01,
q= 1.27000e-01, mB= 1.30190e+01, qB= 1.27000e-01, resnr= 0,
atomnumber=-12345}
and so on...
I wonder if someone knows what the origin of this error and how to over come
it?
In addition, it is vary strange that the simulation run for 100ps before it
crashed.
All the best,
Itamar.
--
"In theory, there is no difference between theory and practice. But, in
practice, there is." - Jan L.A. van de Snepscheut
===========================================
| Itamar Kass, Ph.D.
| Postdoctoral Research Fellow
|
| Department of Biochemistry and Molecular Biology
| Building 77 Clayton Campus
| Wellington Road
| Monash University,
| Victoria 3800
| Australia
|
| Tel: +61 3 9902 9376
| Fax: +61 3 9902 9500
| E-mail: [email protected]
============================================
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