Hello,
Could anyone recommend a free MD software (that takes Amber ForceFields) where one can very quickly (on the Fly) update the MM potentials of a set of atoms (and query the coordinates of the system for this purpose)?
We've tried OpenMM but it seems that rebuilding the context takes a few minutes every time, and we want to update the potentials on the ~ picosecond scale.
Thank you,
Hi, In LAMMPS, for example, you can modify pair, bond, angle, dihedral etc. coefficients for group of atoms or even single atoms with pair_coeff, bond_coeff or angle_coeff and so on, in a run script every N timesteps or even in a conditional loop. Amber FFs can be converted to the lammps format with a provided python script (amb2lmp.py), but only non-polarizable FFs are supported though.
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