Re: Periodic molecules in NAMD

From: Haohao Fu (fhh2626_at_gmail.com)
Date: Wed Dec 13 2017 - 22:14:16 CST

Yes, it's possible. However, as far as I know, you need to add some bonds
and angles in the psf file manually.

Best,
Haohao

2017-12-13 19:13 GMT+08:00 Bogdan MAREKHA <marekha_at_mpip-mainz.mpg.de>:

> Dear NAMD community,
>
> I am wondering if it would be possible with NAMD to simulate an 'infinite'
> molecule that spans across PBC, for example a carbon nanotube or a
> stretched polymer chain?
>
> I know that there are such tools within Gromacs, the question is then are
> there any ways of doing something similar within NAMD?
>
> Regards,
> Bogdan
>
>

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