Hi,<br><br>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 :<br><br>[ dihedrals ]<br>; ai aj ak al funct c0 c1 c2 c3<br>
16 4 18 17 2 <br> 18 16 20 19 2 <br> 25 22 27 26 2 <br> 25 27 22 26 2 <br> 27 25 29 28 2 <br> 27 25 28 29 2 <br> 30 20 32 31 2 <br>
32 30 34 33 2 <br> 37 34 39 38 2 <br> 39 37 41 40 2 <br> 48 46 50 49 2 <br> 48 50 46 49 2 <br> 50 48 52 51 2 <br> 50 52 48 51 2 <br>
52 47 50 53 2 <br> 52 50 47 53 2 <br> 54 41 56 55 2 <br><br>[ dihedral_restraints ]<br>; ai aj ak al type label phi dphi kfac power<br>; phi C'(n-1) - N - CA - C'<br>
16 18 20 30 1 1 -60 0 5 2<br>; psi N - CA - C' - N(n+1)<br> 18 20 30 32 1 1 -30 0 5 2<br>; phi C'(n-1) - N - CA - C'<br> 30 32 34 37 1 1 -90 0 5 2<br>
; psi N - CA - C' - N(n+1)<br> 32 34 37 39 17 1 1 0 0 5 2<br><br><br>I am getting the following error when I used the grompp command :- <br><br>Program grompp, VERSION 4.5.4<br>Source code file: toppush.c, line: 1631<br>
<br>Fatal error:<br>Incorrect number of parameters - found 4, expected 5 or 5 for Dih. Rest..<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>"You Fill Your Space So Sweet" (F. Apple)<br><br><br><br>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. <br>
<br>Regards<br clear="all"><br>-- <br>Bharat<br><br>