Chris,
Thanks for the suggestion. I’ll have to run ambmask first (since it works properly) and then process the resulting pdb and/or the “short” output file to get the atom numbers and store them in the proper format for use in the qmmask command.
Then I’ll have to hope that the dreaded “SANDER BOMB in subroutine QM_CHECK_PERIODIC<qm_mm.f> QM region + cutoff larger than box cannot continue, need larger box.” error does not occur since it appears there is no fix for that either, except to rerun all my simulations in a different style box. The appropriate box style is not documented so I’ll have to experiment with a variety to get the best choice that does not generate the QM_CHECK_PERIODIC<qm_mm.f> error message.
Jim
From: Chris Neale [mailto:candrewn.gmail.com]
Sent: Sunday, February 25, 2018 2:06 PM
To: jimkress_58.kressworks.org; AMBER Mailing List <amber.ambermd.org>
Subject: Re: [AMBER] Is there a bug in how Amber16 handles qmmask and WAT?
One possible workaround is preliminary bash scripting on the input structure file to get a list of residue numbers in "WAT" and use that?
On Sun, Feb 25, 2018 at 12:03 PM, James Kress <jimkress_58.kressworks.org <mailto:jimkress_58.kressworks.org> > wrote:
Any ideas on how to fix the problems I have reported? Their existence has brought my work to a screeching halt. I cannot proceed until there is a fix or a workaround.
Thanks.
Jim
-----Original Message-----
From: James Kress [mailto:jimkress_58.kressworks.org <mailto:jimkress_58.kressworks.org> ]
Sent: Thursday, February 22, 2018 5:11 PM
To: 'Daniel Roe' <daniel.r.roe.gmail.com <mailto:daniel.r.roe.gmail.com> >; 'AMBER Mailing List' <amber.ambermd.org <mailto:amber.ambermd.org> >
Subject: RE: [AMBER] Is there a bug in how Amber16 handles qmmask and WAT?
Hi Dan,
Thanks for your reply. I eliminated all white space from the qmmask entry (including trailing white space).
I tried:
qmmask=':5-7,16-18|(:5-7,16-18<:5&:WAT)|(:5-7,16-18<:9&:Na+)',
and got:
LOADING THE QUANTUM ATOMS AS GROUPS
Mask :5-7,16-18|(:5-7,16-18<:5&:WAT)|(:5-7,16-18<:9&:Na+); matches 17964 atoms
PARAMETER RANGE CHECKING:
parameter QMMM: (number of quantum atoms) has value 17964
This is outside the legal range
Lower limit: 1 Upper limit: 10000
The limits may be adjustable; search in the .h files
I got the same result with:
qmmask='(:5-7,16-18)|(:5-7,16-18<:5&:WAT)|(:5-7,16-18<:9&:Na+)',
qmmask=':5-7,16-18|:5-7,16-18<:5&:WAT|:5-7,16-18<:9&:Na+',
qmmask='(:5-7,16-18<:5&:WAT)|(:5-7,16-18<:9&:Na+)|(:5-7,16-18)',
If I try:
qmmask='(:5-7,16-18<:5&:WAT)|(:5-7,16-18<:9&:Na+)',
I get
LOADING THE QUANTUM ATOMS AS GROUPS
Mask (:5-7,16-18<:5&:WAT)|(:5-7,16-18<:9&:Na+); matches 17772 atoms
PARAMETER RANGE CHECKING:
parameter QMMM: (number of quantum atoms) has value 17772
This is outside the legal range
Lower limit: 1 Upper limit: 10000
The limits may be adjustable; search in the .h files
If I try:
qmmask='(:5-7,16-18)|(:5-7,16-18<:9&:Na+)',
I get:
LOADING THE QUANTUM ATOMS AS GROUPS
Mask (:5-7,16-18)|(:5-7,16-18<:9&:Na+); matches 232 atoms
BOX TYPE: TRUNCATED OCTAHEDRON
Which is OK until the job bombs with a different problem:
SANDER BOMB in subroutine QM_CHECK_PERIODIC<qm_mm.f> QM region + cutoff larger than box cannot continue, need larger box.
So, ignoring the QM_CHECK_PERIODIC then I try:
qmmask='(:5-7,16-18)|(:5-7,16-18<:5&:WAT)',
And get:
LOADING THE QUANTUM ATOMS AS GROUPS
Mask :5-7,16-18|(:5-7,16-18<:5&:WAT); matches 17924 atoms
PARAMETER RANGE CHECKING:
parameter QMMM: (number of quantum atoms) has value 17924
This is outside the legal range
Finally, I try:
qmmask='(:5-7,16-18<:5&:WAT)',
And get:
LOADING THE QUANTUM ATOMS AS GROUPS
Mask (:5-7,16-18<:5&:WAT); matches 17732 atoms
PARAMETER RANGE CHECKING:
parameter QMMM: (number of quantum atoms) has value 17732
This is outside the legal range
It would appear the presence of WAT in qmmask is the issue.
Any suggestions on how I can fix this?
Thanks.
Jim
-----Original Message-----
From: Daniel Roe [mailto:daniel.r.roe.gmail.com <mailto:daniel.r.roe.gmail.com> ]
Sent: Thursday, February 22, 2018 3:20 PM
To: James Kress <jimkress_58.kressworks.org <mailto:jimkress_58.kressworks.org> >; AMBER Mailing List <amber.ambermd.org <mailto:amber.ambermd.org> >
Subject: Re: [AMBER] Is there a bug in how Amber16 handles qmmask and WAT?
Hi,
Try removing all whitespace from your mask string.
-Dan
On Thu, Feb 22, 2018 at 2:58 PM, James Kress <jimkress_58.kressworks.org <mailto:jimkress_58.kressworks.org> > wrote:
> As I have reported previously, ambmask and qmmask give different
> results for identical inpcrd, prmtop, and mask inputs.
>
> ambmask
>
> ambmask -p prmtop -c inpcrd -find ':5-7,16-18 |
> (:5-7,16-18
> <:5.0 & :WAT) | (:5-7,16-18 <:9.0 & :Na+)'
>
> I get 379 atoms selected. I get 6 Na+, 176 WAT (44
> water molecules), and the balance are the DNA residues.
>
> qmmask
>
> qmmask=':5-7,16-18 | (:5-7,16-18 <:5.0 & :WAT) |
> (:5-7,16-18
> <:9.0 & :Na+)',
>
> Yields 17964, atoms where all the additional atoms (in
> excess of the 379 found by ambmask) are from all the WATs being included.
>
> This is confirmed by using:
>
> qmmask=':5-7,16-18 | (:5-7,16-18 <:9.0 & :Na+)',
>
> which recovers the residues and Na+ found with ambmask
>
> Also, if I try
>
> qmmask=':5-7,16-18 | (:5-7,16-18 <:5.0 & :WAT)',
>
> I get the residues and all the WATs
>
> And when I do
>
> qmmask='(:5-7,16-18 <:5.0 & :WAT)',
>
> I just get all the WATs with no residues
>
> I've looked through the mailing list archives and have seen this
> problem reported previously. However, I could not find any solution
> in the archives.
>
> Any ideas why Amber16 has these problems with qmmask and WAT?
>
> Thanks.
>
> Jim Kress
>
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org <mailto:AMBER.ambermd.org>
> http://lists.ambermd.org/mailman/listinfo/amber
--
-------------------------
Daniel R. Roe
Laboratory of Computational Biology
National Institutes of Health, NHLBI
5635 Fishers Ln, Rm T900
Rockville MD, 20852
https://www.lobos.nih.gov/lcb
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Received on Sun Feb 25 2018 - 13:00:02 PST
