JMandumpal wrote:
It says, System has non-zero total charge: -2.580000e-01.
[ molecules ]
SOL 258
There's a pattern here.
tip5P.itp file
-----------------------------------------------------------------------
[ moleculetype ]
; molname nrexcl
SOL 2
[ atoms ]
; id at type res nr residu name at name cg nr charge
#ifdef _FF_OPLS
1 opls_118 1 SOL OW 1 0
2 opls_119 1 SOL HW1 1 0.24
3 opls_119 1 SOL HW2 1 0.241
4 opls_120 1 SOL LP1 1 -0.241
5 opls_120 1 SOL LP2 1 -0.241
... and there's a broken pattern here.
Mark
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