Any suggestion?
On 2024-02-14 21:35, David van der Spoel wrote:
Dear devs,
I'm trying to debug the output of a test for a patch that I wrote:
230/233 Test #230: pybindtest_obconv_writers ***Failed Error
regular expression found in output. Regex=[FAIL] 0.73
Running it with
% export
57,
- -0.7244637238690441,
- 0.8189433858796095
+ 2.313816216007316,
+ 0.669250157347277,
+ 2.4146659588503769,
+ 4.189331679349326,
+ 4.052466878708012,
+ -1.46485755971
On 2021-07-27 12:33, David van der Spoel wrote:
On 2021-07-27 10:39, Noel O'Boyle wrote:
OBBond.IsAromatic(). See the docs.
Thanks for the suggestion. That works fine for aromatic rings, but not
for COO- or NO2 groups. Is there another flag to test, I cannot find
anything in the documentation
would not use Smarts patterns to type atoms or bonds, but rather do
it in code. The former is just too error prone, slow and less readable.
On Tue, 27 Jul 2021, 07:18 David van der Spoel,
mailto:david.vandersp...@icm.uu.se>> wrote:
On 2021-07-27 07:51, Noel O'Boyle
gnized as such:
print(pybel.readstring('smi','O=CO').write('mol2'))
David Koes
Associate Professor
Computational & Systems Biology
University of Pittsburgh
On 7/26/21 5:36 AM, David van der Spoel wrote:
> Hi,
>
> maybe this has been discussed earlie
and e.g. with identical charges on the O in those cases.
When using integer bond orders we are enforcing an asymmetry that is not
there. So would it be worthwhile implementing non-integer bond orders or
is there a workaround that I am overlooking?
Cheers,
--
David van der Spoel, Ph.D.,
Professor
for bond orders and atom types.
https://github.com/openbabel/openbabel/pull/2385
David Koes
Associate Professor
Computational & Systems Biology
University of Pittsburgh
On 6/8/21 11:50 AM, David van der Spoel wrote:
We have a script that reads a Gaussian file and a reference sdf
to the repository.
Thanks,
David Koes
Associate Professor
Computational & Systems Biology
University of Pittsburgh
On 6/8/21 11:22 AM, David van der Spoel wrote:
On 2021-06-08 15:42, David Koes wrote:
Hi Madeleine,
It sounds like you have a really excellent set of test structures. It
w
ttps://lists.sourceforge.net/lists/listinfo/openbabel-devel
--
David van der Spoel, Ph.D.,
Professor of Computational Molecular Biophysics
Uppsala University.
http://virtualchemistry.org
När du har kontakt med oss på Uppsala universitet med e-post så innebär det att
vi behandlar dina personuppgifter. För att
anks,
Mohammad
--
David van der Spoel, Ph.D.,
Professor of Computational Molecular Biophysics
Uppsala University.
http://virtualchemistry.org
När du har kontakt med oss på Uppsala universitet med e-post så innebär det att
vi behandlar dina personuppgifter. För att läsa mer om hur vi gör
? Or are there other ways to make OB detect charge localization?
Cheers, David.
Thanks,
David Koes
Associate Professor
Computational & Systems Biology
University of Pittsburgh
On 5/11/21 2:51 PM, David van der Spoel wrote:
Hi,
is anyone working on bondtyper.cpp? Apparently, the data file
bondtyp
of the code.
Cheers,
--
David van der Spoel, Ph.D.,
Professor of Computational Molecular Biophysics
Uppsala University.
http://virtualchemistry.org
När du har kontakt med oss på Uppsala universitet med e-post så innebär det att
vi behandlar dina personuppgifter. För att läsa mer om hur vi
Referenced from:
/Users/spoel/GG/openbabel-dev/install/lib/openbabel/3.1.1/acesformat.so
Reason: image not found
It does find the OB libraries, but not those OB is linked to. Any clue
what I am doing wrong in terms of cmake etc.?
% cmake --version
cmake version 3.18.2
Thanks!
--
David van der
___
OpenBabel-Devel mailing list
OpenBabel-Devel@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/openbabel-devel
--
David van der Spoel, Ph.D.,
Professor of Biology
Uppsala University.
http://virtualchemistry.org
immediate problems.
Regards,
- Noel
On Wed, 8 Jan 2020 at 13:51, David van der Spoel <mailto:sp...@xray.bmc.uu.se>> wrote:
Hi,
I am trying to debug some code that links to OpenBabel and wonder why
there are plugins for everything?
In theory one could load only the plugi
it slow).
So is there any rationale for these or should we phase them out?
Cheers,
--
David van der Spoel, Ph.D., Professor of Biology
Head of Department, Cell & Molecular Biology, Uppsala University.
Box 596, SE-75124 Uppsala, Sweden. Phone: +46184714205.
http://www.icm.u
Den 2019-11-26 kl. 13:58, skrev Noel O'Boyle:
The "M CHG" line looks dubious. It states that there is a single
charge, a +5 charge on atom 1. What is the source of this SDF file?
Emacs :(
Regards,
- Noe
On Tue, 26 Nov 2019 at 12:12, David van der Spoel <mailto:sp...@xray.bmc.
Den 2019-11-26 kl. 13:06, skrev Noel O'Boyle:
Hi David,
Can you provide the input file?
Attached, thanks for looking into this.
Regards,
- Noel
On Tue, 26 Nov 2019 at 09:50, David van der Spoel <mailto:sp...@xray.bmc.uu.se>> wrote:
Den 2019-11-26 kl. 10:12, skrev Noe
0 0
7 1 1 0 0 0 0
9 2 1 0 0 0 0
12 3 1 0 0 0 0
M CHG 1 1 5
M END
Regards,
- Noel
On Tue, 26 Nov 2019 at 06:50, David van der Spoel <mailto:sp...@xray.bmc.uu.se>> wrote:
Hi,
I was trying to use obprop on an SDF file, but found out that it add
her
Linux boxes it does not work. The code is installed somewhere in my
homedirectory. Environment variable BABEL_DATADIR or BABEL_LIBDIR have
no effect as far as I can tell.
Any clues?
Cheers,
--
David van der Spoel, Ph.D., Professor of Biology
Head of Department, Cell & Molecular Bi
e long message!
--
David van der Spoel, Ph.D., Professor of Biology
Head of Department, Cell & Molecular Biology, Uppsala University.
Box 596, SE-75124 Uppsala, Sweden. Phone: +46184714205.
http://www.icm.uu.se
___
OpenBabel-Devel mailing list
OpenBabel
no such
information is extracted from the log files.
On Fri, 18 Oct 2019, 18:52 David van der Spoel, <mailto:sp...@xray.bmc.uu.se>> wrote:
Hi,
it seems that the algorithm for determining bonds and atomtypes depends
on the input file, is that correct?
When I run
obenergy
.net
https://lists.sourceforge.net/lists/listinfo/openbabel-devel
--
David van der Spoel, Ph.D., Professor of Biology
Head of Department, Cell & Molecular Biology, Uppsala University.
Box 596, SE-75124 Uppsala, Sweden. Phone: +46184714205.
http:/
ot very accurate (10% error rate).
-Geoff
___
OpenBabel-Devel mailing list
OpenBabel-Devel@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/openbabel-devel
--
David van der Spoel, Ph.D., Professor of Biology
Head of Department, Cell
will play with it more.
--
David van der Spoel, Ph.D., Professor of Biology
Head of Department, Cell & Molecular Biology, Uppsala University.
Box 596, SE-75124 Uppsala, Sweden. Phone: +46184714205.
http://www.icm.uu.se
___
OpenBabel-Devel mailing
forgotten?
--
David van der Spoel, Ph.D., Professor of Biology
Head of Department, Cell & Molecular Biology, Uppsala University.
Box 596, SE-75124 Uppsala, Sweden. Phone: +46184714205.
http://www.icm.uu.se
___
OpenBabel-Devel mailing list
OpenBabel-D
Hi,
I mentioned in an earlier thread it would be good to get rid of all
warnings in order to make it easier to find real issues. I started with
a little patch https://github.com/openbabel/openbabel/pull/1862, I guess
this is the preferred way of proceeding?
Cheers,
--
David van der Spoel
___
OpenBabel-Devel mailing list
OpenBabel-Devel@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/openbabel-devel
--
David van der Spoel, Ph.D., Professor of Biology
Head of Department, Cell & Molecular Biology, Uppsala University.
Box 596, SE-7
.
- Noel
On Tue, 17 Apr 2018, 05:18 David van der Spoel, <sp...@xray.bmc.uu.se
<mailto:sp...@xray.bmc.uu.se>> wrote:
Den 2018-04-16 kl. 22:46, skrev Dominik 'Rathann' Mierzejewski:
> On Monday, 16 April 2018 at 20:20, David van der Spoel wrote:
>> Den 2018-04-16 k
Den 2018-04-16 kl. 22:46, skrev Dominik 'Rathann' Mierzejewski:
On Monday, 16 April 2018 at 20:20, David van der Spoel wrote:
Den 2018-04-16 kl. 17:36, skrev David Koes:
I didn't chime in since I thought it was obviously a good idea.
However, I strongly agree that the process of creating
-Devel mailing list
OpenBabel-Devel@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/openbabel-devel
--
David van der Spoel, Ph.D., Professor of Biology
Head of Department, Cell & Molecular Biology, Uppsala University.
Box 596, SE-75124 Uppsala, Sweden. Phone: +4618471
entation was added.
>>>
>>> Thanks,
>>> -Geoff
>>
>> --
>> What NetFlow Analyzer can do for you? Monitors network bandwidth and traffic
>> patterns at an interface-level. Reveals which users, apps, and protocols are
>>
$35/Month
> Monitor end-to-end web transactions and take corrective actions now
> Troubleshoot faster and improve end-user experience. Signup Now!
> http://pubads.g.doubleclick.net/gampad/clk?id=272487151=/4140
> ___
> OpenBabel-Devel ma
roblem compiling with Debug or Release using Apple Clang. In
> principal, it's fine, but if you're trying to figure out a subtle bug, I'd
> use the stock compiler.
>
> -Geoff
>
Because clang does not support OpenMP.
But I will retry with clang.
--
David van der Spoel, Ph.D., Profes
;char,
char_traits >') where a complete type is required
note: forward declaration of 'basic_istream<char, char_traits >'
error: 1 errors parsing expression
(lldb) p ln
(string) $0 = {}
Nothing obviously wrong here.
>
> Dave
>
> On Mon, Feb 8, 2016 at 8:28 AM, David va
test).
On Linux the build_type has no influence on the tests.
Cheers,
--
David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205.
sp...@xray.bmc.uu.sehttp://folding.bmc.u
.net
>> https://lists.sourceforge.net/lists/listinfo/openbabel-devel
>
>
> --
> Site24x7 APM Insight: Get Deep Visibility into Application Performance
> APM + Mobile APM + RUM: Monitor 3 App instances at just $35/Mont
> Regards,
> Craig
>
> On Mon, Jan 11, 2016 at 6:02 AM, David van der Spoel
> <sp...@xray.bmc.uu.se <mailto:sp...@xray.bmc.uu.se>> wrote:
>
> Hi,
>
> for a number of ions, like hydronium (H3O+) and perchlorate (ClO4-) OB
> does detect all bond
the
> force field typing (which, *hopefully* should be non-existent) so it would be
> great if anybody with a bit more experience on the matter could take a look.
>
> Thanks!
>
> S
>
*any* force field typing, or a specific one?
--
David van der Spoel, Ph.D., Professor of Bi
ases it may require someone with
more in-depth knowledge to fix the issues.
> -Geoff
> --
> ___
> OpenBabel-Devel mailing list
> OpenBabel-Devel@lists.sourceforg
tw3f -lxml2 -lz
-lfftw3f -lxml2
Any clues?
--
David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205.
sp...@xray.bmc.uu.sehttp://folding.b
that?
Cheers,
--
David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205.
sp...@xray.bmc.uu.sehttp://folding.bmc.uu.se
-
On 12/07/15 14:32, David van der Spoel wrote:
Hi,
I compiled a fresh OB clone but get SEGV on a number of programs,
including babel.
% babel -ig98 decane-g4.log -osdf koko.sdf
Segmentation fault
Forget this for now, it may be an apple issue anyway as it does work on
Linux contrary to what
tried clang instead of gcc-4.8?
-Geoff
clang indeed solves the problem, thanks!
--
David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205.
sp...@xray.bmc.uu.sehttp://folding.bmc.uu.se
On 13/07/15 10:35, Noel O'Boyle wrote:
Can you provide a test case?
http://folding.bmc.uu.se/decane-g4.log.gz
On 12 July 2015 at 13:32, David van der Spoel sp...@xray.bmc.uu.se wrote:
Hi,
I compiled a fresh OB clone but get SEGV on a number of programs,
including babel.
% babel -ig98
It seems the error below was introduced by this commit according to git
bisect
commit d34579511061a09ac7ea873294fa85c3eaff875e
Author: dkoes dk...@pitt.edu
Date: Sun Jun 14 15:21:05 2015 -0400
On 12/07/15 14:32, David van der Spoel wrote:
Hi,
I compiled a fresh OB clone but get SEGV
: ???
==27734==by 0x70732F656D6F682E: ???
==27734== Address 0x7feff6a88 is not stack'd, malloc'd or (recently) free'd
Happens on both Linux and OSX with gcc = 4.8
Clues?
--
David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala
? Do you mean the order of the point
group?
Thanks,
-Geoff
--
David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205.
sp...@xray.bmc.uu.sehttp://folding.bmc.uu.se
DeltaGform(298.149K)-15.3063kcal/mol
S0(298.149K) 44.3937 cal/mol K
That seems to work, so I will prepare a patch for this.
However it would be extremely helpful if someone can give me a pointer
as to how to use OB to get the symmetry number!
Thanks,
--
David van der Spoel
the relevant numbers to the screen.
Or should such functionality be implemented in another tool?
Thanks,
--
David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205.
sp...@xray.bmc.uu.sehttp://folding.bmc.uu.se
. For fidelity, it is done by the force field code itself.
I haven't had time to look at code changes, but I suspect there have
been GAFF patches since 2.3.2.
Geoff
On Wednesday, October 22, 2014, David van der Spoel
sp...@xray.bmc.uu.se mailto:sp...@xray.bmc.uu.se wrote:
On 22 okt
On 22 okt 2014, at 15:21, Geoffrey Hutchison geoff.hutchi...@gmail.com wrote:
I am using the developer version in my programs, I have to use that, please
help me understand why the developer version of openbabel has problem to
match cc and cd atom types.
The difference is that I noticed
bonds
overruled by totalcharge endl; }
+ }
+
And I get:
babel -ig03 1-ethyl-3-methylimidazolium3-esp.log.gz -osmi
c1n(ccn1C)CC
Any further insights?
Are we on the right track here or should this be handled differently?
--
David van der Spoel, Ph.D., Professor of Biology
Dept
On 2014-03-05 22:30, David van der Spoel wrote:
Dear list,
we're struggling with getting OB to produce the right gaff atom parameters.
We start from a Gaussian log file
(http://folding.bmc.uu.se/1-ethyl-3-methylimidazolium3-esp.log.gz).
Then, using
obabel -ig09 1-ethyl-3
free book today! http://p.sf.net/sfu/neotech_d2d_may
___
OpenBabel-Devel mailing list
OpenBabel-Devel@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/openbabel-devel
--
David van der Spoel, Ph.D., Professor of Biology
Dept
between all those atomtypes that are used in random
packages, right?
It would still be useful to have a textual description of each OB atom
type, what information there is in atomtyp.txt is not very descriptive.
--
David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell Molec. Biol
On 2013-04-30 10:43, David van der Spoel wrote:
On 2013-04-26 21:22, Geoffrey Hutchison wrote:
I assume it works like this that OB determines the atom type to be HO (H
bound to O).
No, no. This file is like a big translation dictionary. It says if an atom
type comes in from a PCModel file
that existing correct
behaviour is retained.
Wouldn't you agree it is a bug that an OB atom type has an undefined
mapping to other force fields?
- Noel
On 26 April 2013 09:08, David van der Spoel sp...@xray.bmc.uu.se wrote:
On 2013-04-26 07:36, David van der Spoel wrote:
On 2013-04-26 05
Hi,
I'm looking at types.txt and wondering whether not the internal
representation of atom types (INT) should be unique? Now there are three
HO, two H, three C3 etc.
Cheers,
--
David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell Molec. Biol., Uppsala University.
Box 596, 75124
On 2013-04-25 09:45, David van der Spoel wrote:
Hi,
I'm looking at types.txt and wondering whether not the internal
representation of atom types (INT) should be unique? Now there are three
HO, two H, three C3 etc.
Cheers,
And is there a description of each of the types somewhere
internal names should be allowed
2) a description of each atom type should be included in the file
For example, I don't remember the difference between MM2 H type 5 and type
28. We could certainly separate these.
-Geoff
--
David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell
.
--
David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205.
sp...@xray.bmc.uu.sehttp://folding.bmc.uu.se
--
Precog
@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/openbabel-devel
--
David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205.
sp...@xray.bmc.uu.sehttp://folding.bmc.uu.se
and haven't found anything which appears
dramatically better.
-Geoff
--
David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205.
sp...@xray.bmc.uu.sehttp://folding.bmc.uu.se
___
OpenBabel-Devel mailing list
OpenBabel-Devel@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/openbabel-devel
--
David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala
AppDynamics Lite for free today:
http://p.sf.net/sfu/appdyn_d2d_feb
___
OpenBabel-Devel mailing list
OpenBabel-Devel@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/openbabel-devel
--
David van der Spoel, Ph.D., Professor of Biology
Dept
Download AppDynamics Lite for free today:
http://p.sf.net/sfu/appdyn_d2d_jan
___
OpenBabel-Devel mailing list
OpenBabel-Devel@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/openbabel-devel
--
David van der Spoel, Ph.D
with AppDynamics
Download AppDynamics Lite for free today:
http://p.sf.net/sfu/appdyn_d2d_jan
___
OpenBabel-Devel mailing list
OpenBabel-Devel@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/openbabel-devel
--
David van der Spoel, Ph.D
/learnmore_122712
___
OpenBabel-Devel mailing list
OpenBabel-Devel@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/openbabel-devel
--
David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell Molec. Biol., Uppsala University.
Box
.
Pozdrawiam, | Best regards,
Maciek Wójcikowski
mac...@wojcikowski.pl mailto:mac...@wojcikowski.pl
2012/11/22 David van der Spoel sp...@xray.bmc.uu.se
mailto:sp...@xray.bmc.uu.se
On 2012-11-22 10:33, Noel O'Boyle wrote:
I've a problem compiling the Python bindings
to the
repository?
--
David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205.
sp...@xray.bmc.uu.sehttp://folding.bmc.uu.se
Hi,
wouldn't it make sense to make the default for replying to a list
message to reply to the list rather than the sender? The volume on the
list is rather moderate, and it helps to archive discussions in full.
Cheers,
--
David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell Molec
Hi,
I ran the tests in the latest trunk and got
The following tests FAILED:
14 - smiley_Test (Failed)
37 - ffmmff94_Test (Failed)
any clue?
--
David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden
___
OpenBabel-Devel mailing list
OpenBabel-Devel@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/openbabel-devel
--
David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden
Hi,
if I have an existing OBMol object, is there a simple way to get an
InChi from it in C++ without rereading the file?
Thanks,
--
David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205.
sp
On 2012-11-14 17:36, Chris Morley wrote:
On 14/11/2012 16:02, David van der Spoel wrote:
Hi,
if I have an existing OBMol object, is there a simple way to get an
InChi from it in C++ without rereading the file?
Thanks,
OBMol mol;
...
OBConversion conv;
conv.SetOutFormat(inchi);
std
http://sourceforge.net/p/openbabel/patches/59/
--
David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205.
sp...@xray.bmc.uu.sehttp://folding.bmc.uu.se
.
So yes, if you're willing to add support, people will use it. ESP, you
probably want to add as an OBGridData type.
In fact OBGridData will not work, since not all the points are on a
regular grid. I'd rather need a vector of
double x,y,z,potential;
--
David van der Spoel, Ph.D., Professor
On 2012-11-13 12:15, Chris Morley wrote:
On 12/11/2012 17:50, David van der Spoel wrote:
Hi,
I have now implemented the extraction of G2/3/4 energies from Gaussian
files, e.g.
% babel -ig98 water-g3.log.gz -oinchi
DHf(0K) = -56.778415 kcal/mol.
DHf(298.15K) = -59.838414 kcal/mol.
InChI
from a molecule. Is this a suitable way?
Cheers,
--
David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205.
sp...@xray.bmc.uu.sehttp://folding.bmc.uu.se
at temperature T, or 0 otherwise. If 1 the value
//! including all corrections is returned.
int GetHeatOfFormation(const char *elem,char *method,char *desc,
double Temp,int multiplicity,double
*dhof);
};
--
David van der Spoel, Ph.D
On 2012-11-06 11:57, Chris Morley wrote:
On 05/11/2012 20:53, David van der Spoel wrote:
On 2012-11-05 21:30, Geoff Hutchison wrote:
formation. While the coding is available and straightforward, I don't
know whether the OB policy allows one to read an additional file in
order to get
in this manner can produce the TRUE heat of formation, it may
cause confusion, because the energy types which are reported based on
Gaussian files now are also called heats of formation - but they are not.
Comments?
--
David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell Molec. Biol
,
would be very happy to get absolute heats of formation.
So, in short, this sounds like a great addition.
Thanks,
-Geoff
--
David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205.
sp
84 matches
Mail list logo
