Hi all, I am doing the simulation of a certain peptide in dmso solvent. After solvating the protein in dmso solvent, I tried to do energy minimization. But with grompp I got an error message. The command I used was grompp -f emsol.mdp -o solvated.tpr -c solvation.gro -p betahair.top I got an error saying Fatal error: number of coordinates in coordinate file (solvation.gro, 2674) does not match topology (betahair.top, 170) Then I opened the topology file created by pdb2gmx and removed the following lines manually ; Include water topology #ifdef FLEX_SPC #include "flexspc.itp" #else #include "spc.itp" #endif I replaced the above lines with #include "dmso.itp" But still grompp gives out an error message Fatal error: Atomtype 'SD' not found! I checked out the file ffG43a1nb.itp. In this the S atom of DMSO is defined as SDMSO and in the .gro file it is defined as SD. Do I have to manually add the lines with atom types SD in the itp file or is there any other way to counter it? Can anyone suggest an alternate method for this? Regards Prakash Sista