[gmx-users] converting scp to tip4p - pdb2gmx bug?

Justin A. Lemkul jalemkul at vt.edu
Fri Apr 25 14:29:40 CEST 2008

The -water option is to tell pdb2gmx which water .itp file to write to your
.top, not to convert between water models.  There's actually no need to try to
convert them; check out your /top directory and you'll see all the water models
are already there (SPC, TIP*P).


Quoting Martin Höfling <martin.hoefling at gmx.de>:

> Hi All,
> I tried to convert SPC water to Tip4P Coordinates with pdb2gmx -water tip4p.
> The fourth atom is constructed but placed at the OW position.
> (see attachment)
> Is this a pdb2gmx bug or am I abusing pdb2gmx for sth it has not been
> intended
> for? Are there scripts available to convert waters between different models?
> Best wishes
> 	Martin


Justin A. Lemkul
Graduate Research Assistant
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul at vt.edu | (540) 231-9080


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