normal Martini 3.0 water freeze at room temperature

  • xdlikr94
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2 years 2 months ago #9350 by xdlikr94
Dear Martini Team,

I'm working on protein with peg-lipids, I still encountered water beads crystallization after 200ns run with PME (it worked fine with reaction-field) using martini 3.0.0 v1. Could you give me some recommendations to melt water crystals? Or maybe some parameters were incorrect in my mdp file?

Here's dropbox folder for files:
www.dropbox.com/sh/covdvcof7mqykhn/AAAeE...XECboljzZCuatga?dl=0

Thanks,
Jiaming

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2 years 2 months ago #9351 by paulocts
Replied by paulocts on topic Martini 3.0 water freeze at room temperature
Dear Jiaming

Until now, all the water freezing cases reported in Martini 3 were related to errors from the users and not problems with the model. Looking the files you shared, it seem that this is the case here as well.

You are using an epsilon_r = 2.5 in you mdp file. However, in any non polarizable Martini model, the value should be epsilon_r = 15. This is the choice with reaction-field or PME. You should only use 2.5 with polarizable versions of Martini (like versions 2.2P or 2.3P).

Best regards,

Paulo

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