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<blockquote type=cite class=cite cite>[ atoms
] <br>
; nr type resnr
resid atom cgnr charge
mass <br>
1
OM 1 GDP
O2B 1 -0.941
15.9994 <br>
2
P 1 GDP
PB 1 1.334
30.9738 <br>
3
OM 1 GDP
O3B 1 -0.975
15.9994 <br>
4
OM 1 GDP
O1B 1 -1.043
15.9994 <br>
5
OA 1 GDP
O3A 2 -0.482
15.9994 <br>
........ <br><br>
What does column 'cgnr'(in topology file)
mean? <br>
How should I assign the number for
'cgnr'? </blockquote><br>
Charge Group NumbeR<br><br>
All atoms within the same charge group have the same number. In the
example above it looks like it is the PO3 grouped together ....<br><br>
Catch ya,<br>
<x-sigsep><p></x-sigsep>
<b>Dr. Dallas Warren<br>
</b><i>Research Fellow<br>
</i>Department of Pharmaceutical Biology and Pharmacology<br>
Victorian College of Pharmacy, Monash University<br>
381 Royal Parade, Parkville VIC 3010<br>
<font color="#0000FF"><u>dallas.warren@vcp.monash.edu.au<br>
</u></font>+61 3 9903 9083<br>
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