[gmx-users] TFE Proper Dihedral types...

rama david ramadavidgroup at gmail.com
Tue May 15 18:14:26 CEST 2012

Hi Gromacs Friends ..

I am using TFE (Trifluro Ethanol ) as a solvent for my simulation study..
I am using G96 53a6 ff

After the genbox -cp .. -cs tef.pdb -o mix.pdb

I count the no of solvent molecule , to update
topology ..

after Grompp I am facing following error
grompp -f minim.mdp -c mix.pdb -o em.tpr -p final.top

ERROR 1 [file topol-tef.itp, line 46]:
  No default Proper Dih. types

Excluding 3 bonded neighbours molecule type 'Protein'
Excluding 3 bonded neighbours molecule type 'SOL'

Program grompp, VERSION 4.5.4
Source code file: /build/buildd/gromacs-4.5.4/src/kernel/grompp.c, line:

Fatal error:
There was 1 error in input file(s)
For more information and tips for troubleshooting, please check the GROMACS
website at http://www.gromacs.org/Documentation/Errors

I checked the topology for TFE, Dihedral section is as follow ...

[ dihedrals ]
;  ai    aj    ak    al funct            c0            c1
c2            c3            c4            c5
    1     2     3     4     1    gd_24
    2     3     4     5     1    *

 So what to resolve the problem ..
 All suggestions are welcome...

I will be a very greatfull to help ....
Thank you in advance.....
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