From: Jérôme Hénin (jhenin_at_ifr88.cnrs-mrs.fr)
Date: Wed May 30 2012 - 06:51:47 CDT
Hi everyone,
While it is relatively easy to change the masses in the topology, this
may trigger unwanted behavior, as NAMD uses mass criteria to detect
hydrogen and oxygen atoms. With 4x hydrogen masses, hydrogen groups
would not be created, and water molecules would not be detected.
Correcting this would require some changes to the code, e.g. accepting
optional parameters specifying the mass of hydrogen and water oxygen
atoms.
Cheers,
Jerome
On 30 May 2012 13:16, Ajasja LjubetiÄ <ajasja.ljubetic_at_gmail.com> wrote:
>> without commenting on scientific value,
>
>
> Could we hear this comment as well? (If it is not to vulgar, of course:)
>
> Best regards,
> Ajasja
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