[gmx-users] Error OPLSAA forcefield

Deepali Sharma DeepaliS at dut.ac.za
Fri Apr 24 11:08:59 CEST 2015


I am trying to simulate ZnO nanocluster with DPPC membrane using OPLSAA forcefield.

The topology for the nanocluster was generated by: g_x2top -f ZnO.gro -o topol.top -ff oplsaa command but with a warning: topologies generated by g_x2top cannot be trusted at a face value.

I copied OPLSAA forcefield in my working directory and made changes in the .atp, .rtp, .n2t and itp files to add parameters for Zn atom.

Also I downloaded dppc.pdb, dppc.top, DPPC.itp and lipid_se_OPLSAA_Berger_corrected.itp and followed Justin Lemkul's tutorial on simulation of simple membrane protein. But when grompp was run: grompp -f minim.mdp -c dppc.gro -p 128-dppc.top -o em.tpr

there was error msg: ource code file: /build/buildd/gromacs-4.6.5/src/kernel/topdirs.c, line: 122
Fatal error:
Invalid pairs type 8

 I tried looking for this error in the gmx_users mailing list and accordingly checked my files but unable to detect the reason for this error.

Please let me know how to remove this error.

Deepali Sharma
Postdoctoral Fellow
Department of Chemistry
Durban University of Technology (DUT)
Durban, SA


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