Hello, I am trying to run a simulation for flexiable water. I use the parameters from J. Chem. Phys. (2006),124,024503 paper and made a spc_fw.itp file.
; Derived from parsing of runfiles/alat.top.orig [ defaults ] ; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ ;1 3 yes 0.5 0.5 ; comb-rule 3 is square-root sigma, the OPLSAA version [ atomtypes ] ; full atom descriptions are available in ffoplsaa.atp ; name bond_type mass charge ptype sigma epsilon opls_116 OW 8 9.95140 -0.820 A 3.165492e-01 6.50299455e-01 opls_117 HW 1 4.03200 0.410 A 0.00000e+00 0.00000e+00 [ bondtypes ] ; i j func b0 kb OW HW 1 1.012 443153.3808 ; J. Chem. Phys. (2006),124,024503 [ angletypes ] ; i j k func th0 cth HW OW HW 1 113.24 317.5656 ; J. Chem. Phys. (2006),124,024503 I am geting the error for grompp -f minim.mdp -c water.pdb -p water.top -o 1.tpr error I am getting rogram grompp, VERSION 4.0.7 Source code file: topio.c, line: 415 Fatal error: Syntax error - File water.top, line 26 Last line read: '[ system ]' Invalid order for directive system How can I fix this error? Nilesh -- 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
