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: 1372 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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