normal Hot solvent-cold solute problem for DOPC/cholesterol simulation

  • mandar
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1 year 5 months ago - 1 year 5 months ago #8049 by mandar
Hi,
I am running DOPC/Cholesterol test system (1:1 , 2028 molecules) using recent virtual site parameterization for cholesterol. System has ~ 20000 water molecules with ~ 2000 antifreeze particles and 150 NaCl ions.
I am using New-Rf based mdp file for production run. The system is relaxed according to protocol mentioned for complex bilayers in tutorial zip files.
When I use 30 fs timestep for production run, the temperature of Lipids is ~ 293 K and for Solvent+ions is 300 K.
What could be possible solution to avoid this issue?
Last edit: 1 year 5 months ago by mandar. Reason: missing details

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1 year 4 months ago #8050 by peterkroon
Could you post the part of your mdp file relating to temperature coupling?

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