Dear GROMACS users, I am beginner to GROMACS. I want to simulate my protein in different concentrations of Guanidinium Chloride solution and collected the files (3M & 5M box and .itp file) from http://www.gromacs.org/Downloads/User_contributions/Molecule_topologies. Then I build a topology file 'topol.top' (to minimize the box further) as
; Include forcefield parameters #include "gromos43a1.ff/forcefield.itp" #include "gnd.itp" ; Include water topology #include "gromos43a1.ff/spc.itp" #ifdef POSRES_WATER ; Position restraint for each water oxygen [ position_restraints ] ; i funct fcx fcy fcz 1 1 1000 1000 1000 #endif ; Include topology for ions #include "gromos43a1.ff/ions.itp" [ system ] ; Name Gdm 3M [ molecules ] ; Compound #mols GND 19 SOL 269 CL- 19 Then I execute the command $ grompp -f minim.mdp -c gnd3M.gro -p topol.top -o em.tpr But I got the following error Program grompp, VERSION 4.5.5 Source code file: toppush.c, line: 1631 Fatal error: Incorrect number of parameters - found 2, expected 5 or 5 for LJC-14 q. For more information and tips for troubleshooting, please check the GROMACS website at http://www.gromacs.org/Documentation/Errors ------------------------------------------------------- Is there something wrong with the .itp file (given) or I am doing any mistake? Thanking you. Greetings Biswajit
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