Closed physicshinzui closed 3 years ago
Yes, you are right. We have changed the mdp options in Version 2.0 for multiple binding sites (#15). The README refers to the latest stable release, which is at the moment version 1.1. I will update the README when the final version is released. In the user guide the mdp options are already updated.
I am using the latest version (release-2020).
Your README suggests some parameters for a RAMD mdp file, such as
ramd-receptor
andramd-force
. However, if I use the option names in my RAMD mdp, the gromacs seems not to recognise these properly. The reason for that is likely to come from inconsistent names in README and in your program. Am I correct?Let me show
mdout.mdp
generated by the RAMD:This seems not to reflect my
mdp
file: