AMBER Archive (2009)

Subject: RE: [AMBER] dipole printing

From: Ross Walker (ross_at_rosswalker.co.uk)
Date: Fri Jun 12 2009 - 11:13:30 CDT

Hi Hemant,

> I am using polarziable force fields ff02pol.r1.I want to see in my
> computation
> "how induced dipole moments are changing with respect to time".
> Manual suggests that it can be done by using namelist
> &dipoles,containing the
> groups whose dipole printing is needed.
> Now my problem is that I am restrainting a other group(whose dipole
> printing
> is not required) also.
> Is it possible to define other group just for dipole printing which is
> not used
> for restaint?

You could try using the newer AMBMASK approach (through restraintmask in the
cntrl namelist). That way you don't have to specify two sets of the old
fashioned group input. This might work, although you will need to test it,
compare with and without the restraints. I wrote this code a long time ago
and so am not sure if the restriction is just with respect to specifying
things in the input or whether it is reusing the arrays for the groups
internally. Thus I would suggest just trying it and see what happens.

Good luck,
Ross

/\
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|\oss Walker

| Assistant Research Professor |
| San Diego Supercomputer Center |
| Tel: +1 858 822 0854 | EMail:- ross_at_rosswalker.co.uk |
| http://www.rosswalker.co.uk | PGP Key available on request |

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