Gaussian cub output is not overlapping with isosurface ?

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fatal error

When I tried to energy minimization my system, I got fatal error as below. Fatal error: Atomtype opls_116 not found Although I've already added this line: ; include water #include "oplsaa.ff/spc.itp" to [molecultype] directive in my topology.

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fatal error

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fatal error

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fatal error

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In Molecular Dynamics Simulation, how do I make changes to the force field according to my protein?

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Bojidarka B. Ivanova

Mr. Tyagi,

There is better to use GaussView.

Turbasu Sengupta

As Prof. Ivanova said, it will be better if you use Gview for .Cub file visualization. If you do not have access to Gview, possible alternative can be Avogadro, VMD, Pymol, Chemcraft, Molekel, Jmol and many more. In case you really need to use Vesta for this particular case, please send me a sample.cub file which is not rendered correctly, I'll be happy to take a look.

Abhishek Tyagi

Thanks for the reply, the gaussian cub file is attached, please suggest what is wrong with this file.