GROMACS version: version 2022.2
GROMACS modification: Yes/No
Here is your question
I have recently simulated the water distribution on multi-layer 2D COF materials using gromacs.
I used graphene for a test, and successfully fitted the top and gro file with Sobtop (http://sobereva.com/soft/Sobtop/#download). However, when I tried to run gromacs with those input files, some errors and warnings happened.
Please check the files and see whether there are any problems(https://portland-my.sharepoint.com/personal/zsshi4-c_my_cityu_edu_hk/_layouts/15/onedrive.aspx?id=%2Fpersonal%2Fzsshi4-c_my_cityu_edu_hk%2FDocuments%2FAttachments%2Fgromacs.zip&parent=%2Fpersonal%2Fzsshi4-c_my_cityu_edu_hk%2FDocuments%2FAttachments&ga=1). Furthermore, would you please provide some .mdp files for the run of periodic materials since the mdp files that I found on the internet failed to initiate the gromacs. Moreover, although I have used gromacs to simulate the proteins and learned the related tutorials, I still do not figure out the command for the solvation of crystal structures, and please give some tips.
If possible, please give some tutorials for the simulation of 2D materials which means a lot to me.
Finally, I very much appreciate the contribution of your group all the time.
Best regards,
Zhangsheng Shi