GROMACS version: 2019.4
GROMACS modification: Yes
Dear Gromacs users,
Hello everyone. I’ve simulated Umbrella sampling for the DOPC bilayer and ligand system. My workflow is below:
- Generate ligand topology files by using ATB website(united atom representation)
- Concatenate the ligand and dopc structure file that is used to my simulation
- Energy minimization step with energy tolerance=500
- Run NVT equilibration
The EM is simulated with no problem, followed by NVT equilibration that caused the LINCS error. So I checked the em.gro-the output file of em step-with chimera and there was no problem. Below is the visualized em.gro wih chimera.
(water is omitted and yellow is dopc molecules)
But when I opened the stepxxx.pdb file; result file of NVT LINCS error made by GROMCAS.
(water is omitted and yellow is dopc molecules)
As you see, the nvt error file has broken bonds that means there is problem.
What occurs the problem?? When I proceeds the same workflow with another ligand, there was no problem.
Thank you