Manoj Kumar Singh wrote:
I am getting following error while setting up a minimization.
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Program grompp, VERSION 3.3.3
Source code file: toputil.c, line: 61
Fatal error:
Atomtype 'OWT3' not found!
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I have no idea why this is happening and looking for some suggestions.
The error means that you've included an atom type (TIP3P oxygen) that is not
present in the force field. Check which force field you're using, and provide
the correct water model, or, if you want TIP3P, find a force field that contains
OWT3 as an atomtype. This information can be identified from the *.atp and
*nb.itp files for each given force field.
-Justin
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--
========================================
Justin A. Lemkul
Graduate Research Assistant
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
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