[gmx-users] bond_atomtype

Ming Tang m21.tang at qut.edu.au
Mon May 2 11:08:45 CEST 2016

Dear list,

I want to add parameters for silicon in oplsaa.ff

In .rtp I added:

[ SI ]
 [ atoms ]
    SI   opls_966   4.000     0

In .atp I added:

 opls_966   28.08000  ; Si++++

In ffnonbonded.itp I added:

opls_966   Si4+   14    28.08000     4.000       A    4.43500e-01  3.98000e-01

In ions.itp I added:

[ moleculetype ]
; molname   nrexcl
SI          1

[ atoms ]
; id    at type     res nr  residu name at name  cg nr  charge   mass
1       opls_966    1       SI          SI       1      4       28.0800

when I run this comman:

grompp -f ions.mdp -c solv.gro -p topol.top -o ions.tpr
I got this error:
Unknown bond_atomtype SI

Did I miss something or modify wrongly?

Thank you,

More information about the gromacs.org_gmx-users mailing list