Please report bugs and crashes. Read the first post about reporting bugs, please. Depending on volume we may later switch to a dedicated bug tracking system.
2 posts • Page 1 of 1
I tried to include the water molecules (TIP3P) inside the active site of a target protein, but when running an MC simulation it crashed (segmentation fault). In fact all the parameters for OW-HW and HW-OW-HW were set to 0 in the file oplsaa_forcefield.dat. After correcting them I still got the same 'segmentation fault' error. But when I rewrote my own water molecule residue (WAT) it worked. So I guess something is going wrong with TIP3P.