VMD-L Mailing List

From: Ioana Cozmuta (ioana_at_nas.nasa.gov)
Date: Fri Apr 25 2003 - 15:46:35 CDT

Hi again,

Ok, so actually I forgot that the UC parameters in NAMD are updated in the
.xsc file. So what is the way to tell NAMD to read the new UC parameters
from a .xsc file when one wants to restart a job?

Thanks,
Ioana

On Fri, 25 Apr 2003, Ioana Cozmuta wrote:

> Hi John,
>
> I have a question related to unit cell parameters values. When I load a
> pdb file and then a .dcd trajectory corresponding to some NPT dynamics is
> there a way to monitor in VMD the unit cell parameters and retrieve the
> values at each step? Or at least for a fixed frame what is the way to get
> the values of the UC parameters? Do you happen to know what is the way to
> output the values for the UC during dynamics in NAMD?
>
> Thanks in advance,
> Ioana
>
>