[gmx-users] ice.pdb&ice.itp

Justin A. Lemkul jalemkul at vt.edu
Thu Feb 4 16:37:29 CET 2010

fairuz zulkifli wrote:
> Hello everybody,
> I'm Fairuz from Malaysia.
> I just want to ask if there is someone that have information about PDB 
> of ice and itp file of ice.
> I only had PDB of the ice and trying to convert it into itp file using 
> GAMESS software.

You can't.  A .pdb file is a coordinate file, while an .itp is a parameter file 
(topology).  The two are not interchangeable.  I presume that you can use the 
parameters for water and simulate at a suitable temperature, though.


> Is there any suggestion?
> Thank you.


Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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