[gmx-users] tip5p water model:Atomtype LP1 not found

Ahmet yıldırım ahmedo047 at gmail.com
Thu Apr 11 07:56:23 CEST 2013


Dear users,

I am trying MD simulation of tip5p water model. I am getting Fatal
Error:Atomtype LP1 not found.
There isnt LP in atomtypes.atp file. Which one corresponds to LP1 and LP2
atoms in atomtypes.atp file?
(I am using Gromacs 4.5.5)


usr/share/gromacs/top/gmx.ff/tip5p.itp
...
[ atoms ]
; id    at type res nr  residu name     at name         cg nr   charge
1       OW            1       SOL              OW             1       0
2       HW1              1       SOL             HW1             1
0.241
3       HW2           1       SOL             HW2             1       0.241
4       LP1           1       SOL             LP1             1      -0.241
5       LP2           1       SOL             LP2             1      -0.241
....

-- 
Ahmet Yıldırım



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