MULTIPLE POTENTIALS IN DATA FILE AND INPUT FILE

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1

Dear LAMMPS community

I am trying to simulate a nanostructure of a metal oxide with a solvent and a protein. However, I find it difficult to use several potentials simultaneously, since I require one for each of the mentioned elements (metal oxide, solvent and protein). Is it possible to place the protein potential values in the data file (Pair Coeffs # lj / charmm / coul / long) and the values of the other potentials in input file simultaneously? What is the difference of placing in data file or input file?

Thanks

Eduardo

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put them all in the input file. there is no big difference. when reading the data file, read_data will call the same function as pair_coeff. only that the PairCoeff section cannot handle cases where the two atom types are different and the PairIJCoeffs section cannot handle cases with wildcards, both need exactly ntypes or ntypes*(ntypes-1) entries.
or put it into a separate file and read it with “include” (and re-use it).

axel.