hi ... when i run grompp i get an error " No such moleculetype Protein " ... i included itp for ACE and AIB after generating them from PRODRG2 server... my top file is :
; Include forcefield parameters #include "ffG43a1.itp" ; Include chain topologies #include "ace.itp" #include "aib.itp" ; Include water topology #include "spce.itp" #ifdef POSRES_WATER ; Position restraint for each water oxygen [ position_restraints ] ; i funct fcx fcy fcz 1 1 1000 1000 1000 #endif ; Include generic topology for ions #include "ions.itp" [ system ] ; Name Protein in water [ molecules ] ; Compound #mols Protein 1 The command i m using is : grompp -f 7eq_w.mdp -c ala.gro -p aquapo_grom.top -o alam.tpr ala.gro is generated using editconf. The .mdp file is integrator = md define = -DPOSRES -DFLEX_SPC dt = 0.002 nsteps = 25000 nstxout = 500 ns_type = grid pbc = xyz constraints = hbonds constraints_algorithm= shake coulombtype = PME vdwtype = cut-off rcoloumb = 1.4 Tcoupl = berendsen pcoupl = berendsen tau_t = 0.1 0.1 tc_grps = POPC SOL ref_t = 300 300 ref_p = 1.0 pcoupltype = isotropic compressibility = 4.5e-5 gen_temp = 300 Pls reply as soon as possible _________________________________________________________________ Get the new Windows Live Messenger! http://get.live.com/messenger/overview_______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/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/mailing_lists/users.php
