Hi Gromacs Friends ..<br><br>I am using TFE (Trifluro Ethanol ) as a solvent for my simulation study..<br>I am using G96 53a6 ff <br><br>After the genbox -cp .. -cs tef.pdb -o mix.pdb <br><br>I count the no of solvent molecule , to update <br>
topology ..<br><br>after Grompp I am facing following error <br>grompp -f minim.mdp -c mix.pdb -o em.tpr -p final.top<br><br><br>ERROR 1 [file topol-tef.itp, line 46]:<br> No default Proper Dih. types<br><br>Excluding 3 bonded neighbours molecule type 'Protein'<br>
Excluding 3 bonded neighbours molecule type 'SOL'<br><br>-------------------------------------------------------<br>Program grompp, VERSION 4.5.4<br>Source code file: /build/buildd/gromacs-4.5.4/src/kernel/grompp.c, line: 1372<br>
<br>Fatal error:<br>There was 1 error in input file(s)<br>For more information and tips for troubleshooting, please check the GROMACS<br>website at <a href="http://www.gromacs.org/Documentation/Errors">http://www.gromacs.org/Documentation/Errors</a><br>
-------------------------------------------------------<br><br><br>I checked the topology for TFE, Dihedral section is as follow ...<br><br><br><b><br>[ dihedrals ]<br>; ai aj ak al funct c0 c1 c2 c3 c4 c5<br>
1 2 3 4 1 gd_24<br> 2 3 4 5 1 </b><br><br><br><br> So what to resolve the problem ..<br> All suggestions are welcome...<br><br>I will be a very greatfull to help ....<br>Thank you in advance.....<br>
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