Hi!
I have a question . I am working with a proteina that they will count two centers FES co-ordinated for cisteins, these cisteins were not on to iron atoms, thus I modified the archive itp only with respect the bonds, no angles or diedrals, to bind to these two residuos. After the minimização, I made one md with restricted position, when I make the total dynamic with I tie occurs error in the algorithm shake and it stops in the first steps informing that I did not obtain to set molecules of water. I am using the field of force of gromacs (option 4) and the water is spc216.
ESS
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