namd: adding water molecules

From: Sergio Anis (
Date: Wed May 10 2006 - 21:12:43 CDT

hi everybody,

i'm having some problems when i try to add water molecules to my system

i need to add some water molecules inside the protein (in the active
site), so i put oxygen atoms (classified as OH2, residue TIP3) and let
the guesscoord to add the H

when i run simulation i receive the error message: 'asymmetric water
molecule found' and the simulation crash

what does this mean?, and why this doesn't happen when the TIP3 water
molecules are outside the protein (forming the water box)?

i appreciate any help on this



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