[gmx-users] Complication of errors, .itp file regarding
drrahulsuresh at gmail.com
Sun Dec 17 19:19:35 CET 2017
I managed to overcome above errors by manually creating an .itp file from
the parameter file of ffTK. But i end up with 139 warnings stating
*"Too few parameters on line (source file
line 1841) "*
Going through previous threads, the error arise because I have used atom
type instead of numbers in bond and angle section of .itp file. To change
all the names to number is really a difficult task ( though not impossible
) and take lot ground work and much much time. I would like to know if
something can be done actually to create an itp through some script which
are already available, rather dumping all my time over this renumbering
process. Please sort out some better way.
On Sun, Dec 17, 2017 at 6:48 PM, RAHUL SURESH <drrahulsuresh at gmail.com>
> Dear all
> Let me put forth the thing first. I have generated the parameter file
> using fftk(structure.par) and derived the respective topology
> file(structure.top) using topotools of vmd. Now to get the itp fiule, I
> manually copied the necessary data from structure.top and made
> structure.itp file.
> For the command
> * "gmx grompp -f em.mdp -c solv.gro -p alz.top -o ions.tpr"*
> I get so many warning and errors.
> WARNING 1 [file THC.itp, line 3]:
> Overriding atomtype CG2D1
> WARNING 31 [file THC.itp, line 37]:
> Overriding Bond parameters.
> WARNING 35 [file THC.itp, line 111]:
> Overriding U-B parameters.
> *69 warning messages*
> ERROR 1 [file THC.itp, line 158]:
> Encountered a second block of parameters for dihedral type 9 for the same
> atoms, with either different parameters and/or the first block has
> multiple lines. This is not supported.
> *47 error messages*
> and finally
> *Fatal error:number of coordinates in coordinate file (solv.gro,
> 31285) does not match topology (alz.top, 31330)*
> Please make it simple.
> *Rahul Suresh*
> *Research Scholar*
> *Bharathiar University*
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