From: yjcoshc (yjcoshc_at_gmail.com)
Date: Sat Nov 24 2018 - 19:20:22 CST
If you only require the atomic coordinates and the current step, you can
utilize the colvars module. The usage can be found in the NAMD manual.
在 2018/11/24 上午2:58, Faramarz Joodaki 写道:
> Hi everyone!
> I would like to do some calculations on trajectory for each step of a
> MD simulation. It is a long MD simulation so saving all steps in dcd
> file is impossible.
> Hence, I need to add some codes to the source code of NAMD to
> calculate some properties during MD simulations (Runtime). I was
> wondering if there is a proper way to do that. Actually, I can go
> inside the source code and change or add my C code but I am looking
> for an efficient way to do that such as linking my code to the source
> code of NAMD. I would be so grateful if you could guide me with this
> Best Regards,
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