Dear justin for have tfe30% after I got tfedrg.top with pdb2gmx and force field gromos965a. I do t this command : editconf -f tfedrg.gro -bt dodecahedron -d 0.71 -o box.gro genbox -cp box.gro -cs spc216.gro ci tfedrg.gro - nmol 40 -p topol.top -o solvated.gro I did that command with spc.gro(I rename spc216 to spc.gro) so. I got this error:creating statusfile for 1 node... checking input for internal consistency... calling /lib/cpp... processing topology... Generated 165 of the 1596 non-bonded parameter combinations ERROR 0 [file "topol.top", line 57]: No default Proper Dih. types Excluding 1 bonded neighbours for TFE 18 Excluding 2 bonded neighbours for SOL 5777 processing coordinates... double-checking input for internal consistency... renumbering atomtypes... converting bonded parameters... # G96BONDS: 108 # G96ANGLES: 144 # PDIHS: 36 # LJ14: 72 # SETTLE: 5777
------------------------------------------------------- Program grompp, VERSION 3.3.2 Source code file: grompp.c, line: 1182 Fatal error: There was 1 error in input file(s) ------------------------------------------------------- the top file is attached. another question please: if i use opls doI must have rtp file. and add tfe. information to this file? thank u for suggestion and help -- best -- sh-karbalaee
topol.top
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