Dear Gromacs users,
Recently, I converted both topology and structure files of my system (cisplatin encapsulated into a carbon nanotube) from the Amber package to the Gromacs one. This way, I have the .gro and .top files. However, I order to conduct the Umbrella Sampling simulations, the .itp file is also required for this task. Thus, I would like to ask you how I could generate this .itp file based on the .gro and .top file which I already have.
I assume you had problem in the pre-processing phase (e.i gmx grompp).
All the required itp files are included in the topol.top file.
To be found from gmx grompp, itp files should be in working directory, or in the standard working directory. Or you can set also a GMXLIB environment variable. You can check if the location of the missing itp files is accessible to the gmx tool (based on the information above)
Note, there is no special requirement from umbrella sampling for specific itp file.
I would like to thank you for your response. I got it.