[gmx-users] fatal error with grompp command

[afsaneh maleki]

Dear All

I have generated the INP.itp from tppmktop.

The INPt.itp file is:

; Topology was prepared for use with the force field:

; OPLS-AA revision jun16

; Please include ffoplsaa.itp into .top file

#ifndef TPPREV_jun16

  #error CORRECT VERSION OF FORCE FIELD [TPPREV_jun16] WAS NOT INCLUDED

#endif

[ moleculetype ]

  INP 3

…

[ atoms ]

  1  opls_269   1  INP   O      1  -0.440   15.999400 ; [O_3]  Oc in CCOOH
neutral; use #135-#140

…

[ bonds ]

 34   8   1

…

[ angles ]

  6   2  31   1

…

[ dihedrals ]

  1  24  30  44   3

…

[ dihedrals ]

  7   2   6   3  improper_O_C_X_Y

…

[ pairs ]

;

1         44  1

…

20  23  1

; end of TPPMKTOP topology

……

What is the concept of #error CORRECT VERSION OF FORCE FIELD [TPPREV_jun16]
WAS NOT INCLUDED in *line 19* tpt.itp?

Does .itp file and .rtp that generate with TPPMKTOP is valid for gromacs?



This is the error I get while executing the grompp command.



Source code file: topio.c, line: 582

Fatal error:

Syntax error - File *tpt.itp, line 19*

Last line read:

' #error CORRECT VERSION OF FORCE FIELD [TPPREV_jun16] WAS NOT INCLUDED'

………………..

When I inactive line 19 in tpt.itp, it gets me error about dihedrals. I
performed grompp command in gromacs Version 4.5.5 and  also  V. 5.1.2.



Thanks in advance.

Afsaneh