[gmx-users] No default Proper Dih. types

#ZHAO LINA# ZHAO0139 at e.ntu.edu.sg
Sat Jun 19 15:20:05 CEST 2010

Check your error message more,
They will tell you which line in which .itp file there is No default Proper Dih. types.


From: gmx-users-bounces at gromacs.org [gmx-users-bounces at gromacs.org] on behalf of Justin A. Lemkul [jalemkul at vt.edu]
Sent: Saturday, June 19, 2010 8:54 PM
To: Discussion list for GROMACS users
Subject: Re: [gmx-users] No default Proper Dih. types

fancy2012 wrote:
> Dear GMX users,
> When I run grompp, I got this error " No default Proper Dih. types", how
> should I figure it out? Thanks in advance!

Whatever force field you're trying to use does not have a dihedral term for that
type of dihedral.  Either obtain suitable parameters from the literature,
parameterize it yourself, or use a different force field that can accommodate
this term.


> All the best,
> fancy


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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