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Hot solvent-cold solute problem for DOPC/cholesterol simulation
- mandar
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5 years 3 weeks ago - 5 years 3 weeks ago #8049
by mandar
Hot solvent-cold solute problem for DOPC/cholesterol simulation was created 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?
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: 5 years 3 weeks ago by mandar. Reason: missing details
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- peterkroon
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5 years 2 weeks ago #8050
by peterkroon
Replied by peterkroon on topic Hot solvent-cold solute problem for DOPC/cholesterol simulation
Could you post the part of your mdp file relating to temperature coupling?
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