Hi, I tried restraining two residues of my peptide . The restraints were added after dihedrals in the top file. Here's how the .top file looks :
[ dihedrals ] ; ai aj ak al funct c0 c1 c2 c3 16 4 18 17 2 18 16 20 19 2 25 22 27 26 2 25 27 22 26 2 27 25 29 28 2 27 25 28 29 2 30 20 32 31 2 32 30 34 33 2 37 34 39 38 2 39 37 41 40 2 48 46 50 49 2 48 50 46 49 2 50 48 52 51 2 50 52 48 51 2 52 47 50 53 2 52 50 47 53 2 54 41 56 55 2 [ dihedral_restraints ] ; ai aj ak al type label phi dphi kfac power ; phi C'(n-1) - N - CA - C' 16 18 20 30 1 1 -60 0 5 2 ; psi N - CA - C' - N(n+1) 18 20 30 32 1 1 -30 0 5 2 ; phi C'(n-1) - N - CA - C' 30 32 34 37 1 1 -90 0 5 2 ; psi N - CA - C' - N(n+1) 32 34 37 39 17 1 1 0 0 5 2 I am getting the following error when I used the grompp command :- Program grompp, VERSION 4.5.4 Source code file: toppush.c, line: 1631 Fatal error: Incorrect number of parameters - found 4, expected 5 or 5 for Dih. Rest.. For more information and tips for troubleshooting, please check the GROMACS website at http://www.gromacs.org/Documentation/Errors ------------------------------------------------------- "You Fill Your Space So Sweet" (F. Apple) Where did I do the mistake , can anybody guide me in this regard ?? , Also I don't know what should be the value for power and kfac , what I need is that the angles should be restrained to what I mentioned in file. Regards -- Bharat
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