[gmx-users] bonds

Elias santos silvasantosster at gmail.com
Mon Sep 18 23:02:26 CEST 2006

 I have a question . I am working with a protein 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.
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