Hi Justin, I had used only Gromos 43 a1 from initially for proteins, but i saw the -ff gmx in the Drug enzyme tutorial, so i tried using this optiion for protein ligand comp[ex simultaitons, also the simulation was able to be performed with -ff gmx for some ligands without the atom type not found error. for all the ligands i used the itp (topology) file from PRODRG only I came accross the problem that u stated with PRODRG in the archives... Now for this protein ligand complex i am unable to used Gromos43a1, it says number of atoms mismatch but that problem of mismatch is due to the itp file included in the .top file For complexes i do add the .itp file in the .top file everytime during simulation... If in case the only way to solve this problem is to make manual improvements in the itp file.... Can u please help me how to do the adjustments....I am sorry i dont know how to create a manual itp topology file...
Thanks in advance... ---- Sarath Kumar Baskaran
-- gmx-users mailing list [email protected] http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [email protected]. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
