[gmx-users] AMBCONV tip3p problem

david.evans at ulsop.ac.uk david.evans at ulsop.ac.uk
Fri Jan 14 16:41:22 CET 2005


Thanks for pointing this out. What about if constraints=hbonds?

David Evans
School of Pharmacy
University of London

---- Message from "Berk Hess" <gmx3 at hotmail.com> at 2005-01-14
16:09:18 ------
>This is a message for people who use the AMBCONV package from
>the Gromacs contributions page.
>The tip3p.itp file included in this package is not correct.
>It uses settle constraint as well as normal bonds and an angle.
>When used in a run with constraints=all-bonds, the number of degrees
>freedom for one tip3p molecule is counted as 4 instead of 6.
>This means the temperature is 50% higher than reported.
>Thus runs with this tip3p.itp and constraint=all-bonds are incorrect.
>To correct this the [ bonds ] and [ angles ] sections in tip3p.itp
should be 
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