From: yjcoshc (yjcoshc_at_gmail.com)
Date: Sat Nov 24 2018 - 19:20:22 CST
Hi Faramarz,
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.
Regards,
Haochuan Chen
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
> matter.
>
> Best Regards,
> Faramarz
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