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GROMACS modification: Yes/No
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I have made two minimization from same strucure One in namd one in gromacs namd find a minimum at circa -3000000 while gromacs at -1600000 … I started from Same strucure why this has happended?
Minimum of what? Are the units the same? Are the force fields the same? Are both using a steepest descent algorithm?
Thanks this Is due to the fact that NAMD indicates Energy in kcal/mol and not in kj/mol.