unanswered LINCS warning with cholesterol based simulations

  • shakira
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1 year 10 months ago #9456 by shakira
We are a research group from India working with lipid based simulations. Currently we are simulating a ternary mixture of lipid parameterized with MARTINI FF. The mixture is a 7:7:6 mixture of DPPC:DIPC:CHOL. We are using the Chol model with virtual sites. The simulations were running fine with CPU based computing nodes with a timestep of both 20/30 fs. However when we tried to run the same in GPU based nodes the system threw a LINCS warning. The system now runs only with a timestep of 10 fs. I also saw a tutorial for the same lipid mixture here ( cgmartini.nl/index.php/tutorials/37-tutorial2--Complex bilayer mixture) which also throws the same error in GPU nodes. I could not understand why it happens
Any assistance on the above will be highly appreciated.

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