Re: Improve performance

From: Ropon-Palacios G. (
Date: Thu Jan 28 2021 - 19:21:33 CST

Dear Josh,


Namd3 have implement umbrella sampling, colvar, and smd protocols ?




From: "Vermaas, Josh" <>
Date: Thursday, January 28, 2021 at 7:45 PM
To: "" <>, "Ropon-Palacios G." <>
Subject: Re: namd-l: Improve performance


For the best NAMD performance on a GPU, use NAMD 3. This blog from NVIDIA has been my goto for explaining the differences to folks that haven’t used NAMD 3 yet.;!!DZ3fjg!tjYMkz_rYz0-mcygjKo9GeKdRm_0FZD8S4mIIgeJcpPHpSrKAvJF-wFdVk0GayNq_w$




From: <> on behalf of "Ropon-Palacios G." <>
Reply-To: "" <>, "Ropon-Palacios G." <>
Date: Thursday, January 28, 2021 at 7:18 PM
To: "" <>
Subject: namd-l: Improve performance


Dear namd users,


How can i improve namd2.14 performance on GPU?


I`m using namd2.14 for run membrane protein simulation, but namd only use nor more the 50% of GPU, as can I make to improve this performance.


For other hand, if during equilibration of protein-membrane is necessary keep water out membrane?







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