> Do we have anyone 'nominated' to maintain such things in x,t,s,gleap? Can we
> coordinate this change? I can try to do it myself but it might take a while
> for me to work out how to do it.
I'm willing to try, too. It seems appropriate since this is so relevant to our group. But, I'm a total leap-code-noob and probably shouldn't promise anyone anything right now. I can take a peek, tho, and see how painful it looks if there isn't anyone better available.
:-) Lachele
--
B. Lachele Foley, PhD '92,'02
Assistant Research Scientist
Complex Carbohydrate Research Center, UGA
706-542-0263
lfoley.ccrc.uga.edu
----- Original Message -----
From: Ross Walker
[mailto:ross.rosswalker.co.uk]
To: 'AMBER Developers Mailing List'
[mailto:amber-developers.ambermd.org]
Sent: Mon, 08 Feb 2010 09:43:22
-0500
Subject: [AMBER-Developers] SCEE and SCNB removed
> Hi All,
>
> Following up on what Dave suggested at the AMBER meeting I have removed SCNB
> and SCEE from the namelist. I have checked this change into the tree and I
> believe updated all the test cases to match. It is possible that I missed
> some though so please let me know if you see any problems.
>
> As the code stands right now it will look in the prmtop file for the
> following sections:
>
> %FLAG SCEE_SCALE_FACTOR
> %FORMAT(5E16.8)
> 1.20000000E+00 1.30000000E+00 1.00000000E+00 1.70000000E+00
> 1.20000000E+00
> 1.20000000E+00 1.30000000E+00
> %FLAG SCNB_SCALE_FACTOR
> %FORMAT(5E16.8)
> 2.00000000E+00 2.10000000E+00 1.00000000E+00 1.00000000E+00
> 2.10000000E+00
> 2.30000000E+00 2.30000000E+00
>
> These should have NDIHEDRALS types entries. If it finds these sections it
> will use these for the 1-4 scaling. So for Glycam for example these would be
> 1.0 for all entries here. For glycam mixed with ff99SB all glycam dihedral
> types would be 1.0, all ff99SB dihedral types would be 1.2 and 2.0
> respectively and all mixed glycam ff99SB dihedral types would be 1.2 and
> 2.0.
>
> If the code does not find these sections in the prmtop it defaults to 1.2
> and 2.0 for scee and scnb. This means that right now if you want to run
> glycam or the original weiner etc al force fields then you either need to
> modify the code to change the defaults or make sure these entries are in
> your prmtop. Thus we should probably update x,y,zleap to write these
> sections based on entires in the prmtop. Volunteers? I know gleap (and I
> assume sleap) can already do this although there is not any documentation on
> how to turn this on.
>
> I propose we update the parmxx.dat file as follows:
>
> O2-S -N -H 1 -0.10 0.0 6. ***G06 - MT
> O2-S -N -CG 1 0.11 0.0 -3. ***G06 - MT
> 1 0.00 0.0 -2.
> 1 0.00 0.0 1.
> S -N -CG-H1 1 0.02 0.0 3. ***G06 - MT
>
> becomes:
> O2-S -N -H 1 -0.10 0.0 6. ***G06 - MT
> O2-S -N -CG 1 0.11 0.0 -3. ***G06 - MT
> 1 0.00 0.0 -2.
> 1 0.00 0.0 1.
> S -N -CG-H1 1 0.02 0.0 3. ***G06 - MT
>
> O2-S -N -H 1.2 2.0
> O2-S -N -CG 1.2 2.0
> S -N -CG-H1 1.2 2.0
>
> A frcmod file would then be:
>
> DIHE
> O2-S -N -H 1 -0.10 0.0 6. ***G06 - MT
> O2-S -N -CG 1 0.11 0.0 -3. ***G06 - MT
> 1 0.00 0.0 -2.
> 1 0.00 0.0 1.
> S -N -CG-H1 1 0.02 0.0 3. ***G06 - MT
>
> 14NONBOND
> O2-S -N -H 1.2 2.0
> O2-S -N -CG 1.2 2.0
> S -N -CG-H1 1.2 2.0
>
> The idea here being that this SCEE/SCNB entry is NOT mandatory meaning it
> remains backwards compatible. If it is not found then the default of 1.2 /
> 2.0 is simply used. If we modify leap to always write the entries in the
> prmtop file then we could simply have a
>
> set default SCEE 1.2
>
> option in leap, with the default being 1.2. This would allow pure GLYCAM /
> Weiner et al sims to be run by just setting these defaults to 1.0 in when
> building the prmtop in leap. Then any dihedral terms explicitly specifying
> SCEE and SCNB values found in parmxx.dat or frcmod would override this
> default.
>
> The issue right now is how to modify the various leaps to include the code
> for reading these extra values, and also writing the extra prmtop sections.
> Do we have anyone 'nominated' to maintain such things in x,t,s,gleap? Can we
> coordinate this change? I can try to do it myself but it might take a while
> for me to work out how to do it.
>
> Comments? Suggestions for doing this better? Leap gurus who think they could
> implement this easily?
>
> All the best
> Ross
>
> /\
> \/
> |\oss Walker
>
> | Assistant Research Professor |
> | San Diego Supercomputer Center |
> | Tel: +1 858 822 0854 | EMail:- ross.rosswalker.co.uk |
> | http://www.rosswalker.co.uk | http://www.wmd-lab.org/ |
>
> Note: Electronic Mail is not secure, has no guarantee of delivery, may not
> be read every day, and should not be used for urgent or sensitive issues.
>
>
>
>
>
> _______________________________________________
> AMBER-Developers mailing list
> AMBER-Developers.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber-developers
>
_______________________________________________
AMBER-Developers mailing list
AMBER-Developers.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber-developers
Received on Mon Feb 08 2010 - 08:00:02 PST