Re: Is there any difference between SMD and tclForces?

From: Axel Kohlmeyer (
Date: Wed May 18 2011 - 20:34:13 CDT

On Wed, May 18, 2011 at 9:29 PM, Jun Zhang <> wrote:
> Hi everyone:
>   I am going to perform some SMD simulations but I have two choices: one by direct SMD configuration in NAMD or manually configured in a script by tclForces. Although the latter is more flexible, I wonder if the tcl script in every time step will slow down (obviously?) the total speed of MD since my system is quite large? Maybe direct SMD will be faster since it is implemented in C++? Any suggestions will be appreciated.

before running any large simulation project, it is good practice to run
benchmarks to find the optimal settings.

rather than depending on others, it would be trivial to test and benchmark
which would be the more suitable solution at that time.


> Jun Zhang
> Nankai University

Dr. Axel Kohlmeyer
Institute for Computational Molecular Science
Temple University, Philadelphia PA, USA.

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