Implicit Solvent Viewing 5 reply threads Author Posts Actions Dec 5th, 2022 at 11:03 am #25849 obasekiaParticipant Good day all, is it possible to use GamD with implicit solvent with genesis? Actions Dec 5th, 2022 at 1:01 pm #25850 tmoriModerator Yes, it is possible. First, please prepare the control file for GaMD. Then, in the case of GBSA, please add “implicit_solvent = GBSA” in the [ENERGY] section. For details, see the User manual Chapter 6 or Tutorial 2022 Chapter 8.1. Bests, Takaharu Mori Actions Dec 6th, 2022 at 6:17 am #25851 obasekiaParticipant Thanks that means i can use atdyn rather than spdyn for the simulation of GaMD? Actions Dec 6th, 2022 at 10:52 am #25853 tmoriModerator Please see the User manual p.28 Table 3.1. GaMD should be available in not only atdyn but also spdyn. But, implicit solvent is only available in atdyn. Bests, Takaharu Mori Actions Dec 6th, 2022 at 3:11 pm #25855 obasekiaParticipant Thanks, i will check it out. my other question is, how do you check for convergence in GaMD? Actions Dec 6th, 2022 at 3:21 pm #25856 tmoriModerator Sorry, I am not an expert on GaMD… I will await comments from someone else, but I think it would be good to read some papers on GaMD. Viewing 5 reply threads You must be logged in to reply to this topic.