Hi,<br><br>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:<br> 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}<br>
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}<br> 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}<br>
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}<br> 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}<br>
<br><br>and so on...<br><br>I wonder if someone knows what the origin of this error and how to over come it?<br><br>In addition, it is vary strange that the simulation run for 100ps before it crashed. <br><br>All the best,<br>
Itamar.<br><br><br><meta http-equiv="content-type" content="text/html; charset=utf-8"><span class="moz-txt-tag">-- <br></span>
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<br>"In theory, there is no difference between theory and practice. But, in practice, there is." - Jan L.A. van de Snepscheut
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<br>| Itamar Kass, Ph.D.
<br>| Postdoctoral Research Fellow
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<br>| Department of Biochemistry and Molecular Biology
<br>| Building 77 Clayton Campus
<br>| Wellington Road
<br>| Monash University,
<br>| Victoria 3800
<br>| Australia
<br>|
<br>| Tel: +61 3 9902 9376
<br>| Fax: +61 3 9902 9500
<br>| E-mail: <a class="moz-txt-link-abbreviated" href="mailto:Itamar.Kass@med.monash.edu.au">Itamar.Kass@med.monash.edu.au</a>
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