[gmx-users] [ pairs_nb ] in topology

Jin Zhang jin.jean.zhang at gmail.com
Fri Jul 4 13:35:47 CEST 2014


Dear all,

Does anyone know how to write [ pairs_nb ] in topology?
I read the Manual 4.6.5, only chapter 5.3.4 and Table 5.5 described the [
pairs_nb ].
Based on Table 5.5, I wrote like this:
[ pairs_nb ]
1 2 1  -0.044600 -0.162400  3.39967e-01   3.59824e-01

But I got an error like this:
case: 20

-------------------------------------------------------
Program grompp, VERSION 4.6.5
Source code file: /gromacs/4.6.5/src/gromacs-4.6.5/src/gmxlib/gmx_fatal.c,
line: 597

Fatal error:
Invalid case in switch statement, file
/gromacs/4.6.5/src/gromacs-4.6.5/src/kernel/topio.c, line 1007

Thanks


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