Hello all,
i would like to generate an .itp file using clayff force field with gromacs. i tried the
gmx x2top -f .gro -o .itp -ff
command but got error message
In command-line option -o
File name '.itp' cannot be used for this option.
Only the following extensions are possible:
.top
In command-line option -ff
Too few (valid) values.
Any suggestion on how to proceed will be appreciated.
Hi Bukunmi,
.itp files (bonded, nonbonded, ...) are those which are necessary for running a simulation and should be generated by the user. In the .itps, bond, angle, dihedral, ... parameters should be included.The command you used can not generate an .itp file from a .gro for sure.
Best!
This command is used to create topology for the case of oplsaa force field. therefore, just insert the following command and it has to be Ok:
gmx x2top -f file.gro -o topol.top
Please, consider to use acpype or similar for topology construction:
http://www.ccpn.ac.uk/v2-software/software/ACPYPE-folder
Further, if your system is related to crystalline silica, consider the empirical force-field:
Article Development of an Empirical Force Field for Silica. Applicat...
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