Subject: Re: FW: dynamics of isolated system (loops are not closed at all!)
From: Junmei Wang
Date: Wed, 6 Aug 2003 22:56:47 -0500
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Hi, Guys,
Yong is right ! The atom names should be unique in a residue. In amber8, I
have added a function to check this (-du flag). For amber7 users, this
problem may be solved in the following way: convert the pdb file to gcrt or
mopint file and then convert it back to pdb (antechamber -fi pdb -fo gcrt
-i input.pdb -o input.gcrt ; antechamber -fi gcrt -fo pdb -i input.gcrt -o
input.pdb). Antechamber automatically assigns atom names if the input files
are gcrt etc.
Best
Junmei
Dear Herbert:
I looked at your prep file. Indeed, none of the rings were closed. The
atom names were simple too. They were named as "C", "H", "O". The "loop"
clause at the end of prep file thus takes no effect.
Although, I am unsure if this is because of your specific input, or
because of antechamber, I tend to believe that it is because of your
input that somehow confused antechamber. The later then thinks all
carbons are equal and should be given the same name. Where this might
well be true chemically, it makes impossible to even identify which one
is which. In the end, Leap just gave up. I am unfamiliar with
antechamber. So, at this moment, I will forward the ball to the experts.
In the mean time, I like to encourage you to try to look into the
possibility of changing your input files (to antechamber).
Good luck!
yong
-----Original Message-----
From: Herbert Georg
Sent: Wednesday, August 06, 2003 9:54 AM
To: Dr. Yong Duan
Subject: Re: dynamics of isolated system
Dr. Yong Duan escreveu:
>Herbert,
>
>I played with your system with minimization, md, etc., with gas-phase
and
>with GB. I observed almost exactly the same thing as you did. It
appears
>that the initial model could be the problem. You probably can send me
your
>leap-related files. I also looked at the structure and wonder if the
loop
>was made correctly.
>
If you mean, by leap related files, the PDB and PREP files, I'm sending
them attached. As for the loop, well, I didn't build the molecule with
building blocks but as an only block (If that is what you mean by loop).
Actually, I generated the PDB through an XYZ file (and then with only
one residue - the whole molecule) and used the PDB file to generate the
PREP file with antechamber using "-c bcc". Then I used the prep file to
generate the prmtop and prmcrd files using XLEAP, just as described in
the manual's examples.
>A possibility is that the loop was not properly closed which leaves two
>end atoms close to each other that interact through regular nonbonded
>interactions and produce large VDW energy.
>
I've noticed that XLEAP complained about the closeness of some atoms
when I used the "check UNIT" command, but it was something like 2
Angstroms close each, and it was strange because the labels of the
warnings doesn't correspond to the labels in pdb file or xyz file. For
example:
Checking 'ACD'....
Warning: Close contact of 2.023820 angstroms between .R<ACD 1>.A<O 7>
and .R<ACD 1>.A<C 20>
Warning: Close contact of 2.045273 angstroms between .R<ACD 1>.A<O 10>
and .R<ACD 1>.A<C 117>
Warning: Close contact of 2.026175 angstroms between .R<ACD 1>.A<O 30>
and .R<ACD 1>.A<C 41>
Warning: Close contact of 2.024331 angstroms between .R<ACD 1>.A<O 51>
and .R<ACD 1>.A<C 62>
Warning: Close contact of 2.024984 angstroms between .R<ACD 1>.A<O 72>
and .R<ACD 1>.A<C 83>
Warning: Close contact of 2.023575 angstroms between .R<ACD 1>.A<O 93>
and .R<ACD 1>.A<C 104>
Checking parameters for unit 'ACD'.
Checking for bond parameters.
Checking for angle parameters.
check: Warnings: 6
Unit is OK.
In this case, atom 7 is really O and atom 20 is C but they are very far
from each other. And atom 10 is really O but atom 117 is H in the pdb
file and they are very far from each other also.
>
>yong
>On Fri, 1 Aug 2003, Herbert Georg wrote:
>
Many thanks again,
Herbert
(See attached file: alphacd-bcc.prep)
(See attached file: alphacd.pdb)
(See attached file: alphacd.xyz)
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