[gmx-users] fatal error with grompp command

[Justin Lemkul]

On 8/14/19 8:52 AM, afsaneh maleki wrote:
> 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.

Apparently your topology relies on an additional force field file that 
likely should be distributed on the tppmktop website. The error means if 
the parent force field hasn't previously been declared, you can't use 
the topology (which makes sense, because if you comment it out you get 
errors about missing parameters).

-Justin

-- 
==================================================

Justin A. Lemkul, Ph.D.
Assistant Professor
Office: 301 Fralin Hall
Lab: 303 Engel Hall

Virginia Tech Department of Biochemistry
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jalemkul at vt.edu | (540) 231-3129
http://www.thelemkullab.com

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