[gmx-users] about solvate
Mark.Abraham at anu.edu.au
Wed May 30 16:16:37 CEST 2007
Rui Li wrote:
> Dear gmx-users:
> I get a pdb file,and there are some water moleculers included in it.
> Should I remove these water moleculers before I use genbox?
Depends what those waters are doing. Waters embedded in an enzyme active
site should probably stay... but of course with such a system you would
have thought about the kind of thing you wanted to study before this,
right? :-) Waters in crystal packing sites can probably go or stay.
What's the problem here?
More information about the gromacs.org_gmx-users