Hi,
INdeed, you would still need a LJ term for the QM atoms, in order to interact
with the MM atoms. Only if the radius around your special atom were larger than
the LJ cut-off could you safely ignore the LJ paramter.
gerrit
>
> Message: 3
> Date: Thu, 07 Jun 2012 19:47:02 -0400
> From: "Just
YOucan only use one thread in mdrun, but more than one in ORCA. Try to estimate
the ratio of computation time spent between the QM and MM calculation to get an
idea of why we never bothered to parallellize the MM part.
Hope this helps,
Gerrit
>
> 4. QM/MM Calculation with Orca (Minos Matso
You could have a look at
Donnini et al, JCTC 7 (2011), 1962-1978
And with teh code available from
http://www.mpibpc.mpg.de/home/grubmueller/projects/Methods/ConstpH/index.html
give it a try for your problem.
Gerrit
>
> 1. on MD at constant pH (Acoot Brett)
>
>
> Dear All,
>
> Currently
Does this also happen if you use pbc?
gerrit
On 10 Dec 2011, at 10:59, gmx-users-requ...@gromacs.org wrote:
> Send gmx-users mailing list submissions to
> gmx-users@gromacs.org
>
> To subscribe or unsubscribe via the World Wide Web, visit
> http://lists.gromacs.org/mailman/listinfo/gm
Please check the paper by Grigera JCP 2001 114 8064 for the derivation
for this model.
[ moleculetype ]
; molname nrexcl
SOL 2
[ atoms ]
; nr type resnr residue atom cgnr charge mass
1 OD 1SOL OW 1 -0.8715.99940
2
On 11/22/2011 04:02 AM, gmx-users-requ...@gromacs.org wrote:
gmx-users@gromacs.org
To subscribe or unsubscribe via the World Wide Web, visit
2. Re: GROMACS/ORCA QMMM (Jose Tusell)
Does anyone know what is going on with the coordinates of the QM
region? Why are they not converted to
>
> 3. Re: gromacs/mopac compilation: linking libmopac (Javier Cerezo)
Dear Javier,
Thanks for this update and your efforts. Can i put it on the website?
Could you check however the outcome (energy and forces) of an am1 or pm3
computations with another program?
Best wishes,
Gerrit
>
> Hi
THe error message is clear: your spin multiplicity is 0, which is
impossible.
Please make sure you understand the basics of electronic structure
theory. To test this, you can run the QM system only in stand along QM
package.
gerrit
2. Re: orca and Segmentation fault (xi zhao)
3. RE
Did you run also your QM subsystem with the stand-alone version of Orca?
6. ORCA and dummy atom in the gromacs (xi zhao)
Gerrit
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Please search the archive at
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Try to remove these lines, or put something there. The input is ignored, but
since strings are used as input (for use in multui-layer oniom), leaving blank
causes an error.
Gerrit
On 7 Nov 2011, at 14:21, gmx-users-requ...@gromacs.org wrote:
> Send gmx-users mailing list submissions to
>
>
> Message: 1
> Date: Wed, 07 Sep 2011 12:01:00 +0200
> From: "Emanuel Peter"
> Subject: Antw: Re: Antw: Re: Re: [gmx-users] constant PH simulations
> To:
> Message-ID: <4e675cfc02f100014...@gwsmtp1.uni-regensburg.de>
> Content-Type: text/plain; charset="iso-8859-1"
>
> At first I would li
>
> 2. Antw: Re: Re: [gmx-users] constant PH simulations (Emanuel Peter)
>
> Message: 2
> Date: Tue, 06 Sep 2011 15:49:28 +0200
> From: "Emanuel Peter"
> Subject: Antw: Re: Re: [gmx-users] constant PH simulations
> To:
> Message-ID: <4e66410802f100014...@gwsmtp1.uni-regensburg.de>
> Con
>
> 3. QMMM+NMA (Yao Yao)
>
> Hi Gmxers,
>
> I am wondering if NMA has been introduced into QMMM part of gromacs.
> I am trying to get vibrational frequencies of proteins by normal mode
> analysis (NMA) in the framework of QMMM.
This is not possible, unless your system is so small that you
The link atom can be placed anywhere at step 0. These atom are treated
like virtual sites and will thus be placed at the defined position along
the QM/MM bond that needs capping.
Concerning the temperature, one can treat the QM atoms as a separate
group indeed. But as Mark said, why not expo
>
> 4. PYP Connection (Taylor Kaplan)
Are the connections between the chromophore and cysteine there? You can check
this by scanning your topology file for the indices of the sulphur and C1 atom
in the [ bonds ] section.
You can use the specbond the attach the chromophore to the protein. T
There is a AMBER FF for this kind of nitroxide spin labels. See PCCP 12
(2010) 11697.
Hope it helps,
Gerrit
Simone Cirri wrote:
Hi all,
I have a question regarding a new parameterization: actually, I'm
wondering whether or not it is possible to do it.
The molecule is tempol; you cand find
The choice for the QM package depends on what level of QM theory you
wish to use and what package are available to you. to proceed sue the
instructions http://wwwuser.gwdg.de/~ggroenh/qmmm.html
Be aware though that QMMM is not to be considered a black box method.
Gerrit
4. QMMM (Haresh
Please be more specific than not successful.
And also please understand that there are two things involved: the
installation, which is so complicated because the gaussian license
forbids distrubution of source code.
The actual QM, which sometimes is not thought through well enough. A
genera
Since this is a gaussian related question why do you ask it at the gromacs user
list?
Anyway, the problem you have is that you have inserted a space between the 6-31
and G in the basisset specification. Gaussian has been kind enough to tell you
this (see the ' in the second line of the error).
gromacs.org/Documentation/Errors
---
"I Used To Care, But Things Have Changed" (Bob Dylan)
On 02/17/2011 10:39 AM, Txema Mercero wrote:
Here it goes.
On Thu, Feb 17, 2011 at 9:49 AM, Gerrit Groenhof wrote:
2. Re: Re: grom
> 2. Re: Re: gromacs QM/MM compilation with gaussian (Txema
> Mercero) (Txema Mercero)
Can you send me your tpr file?
Gerrit
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Please search the archive at
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3/lib/intel64/libintlc.so.5
> 2b0e5d476000-2b0e5d479000 rw-p 0003a000 00:17 6783121
> /opt/intel/Compiler/11.1/073/lib/intel64/libintlc.so.5
> 2b0e5d479000-2b0e5d8b9000 rw-p 2b0e5d479000 00:00 0
> 2b0e6000-2b0e60021000 rw-p 2b0e6000 00:00 0
> 2b0e60021000-2b0e6400 ---p 2b
Are you trying to run with more than one thread?
If so, try mdrun -nt 1
Gerrit
>
> 1. Re: gromacs QM/MM compilation with gaussian (Txema Mercero)
> 2. Re: Periodic Boundary Conditions g_mindist -pi (ifat shub)
> 3. Re: Re: Periodic Boundary Conditions g_mindist -pi (Mark Abraham)
>
>
>
Dear Xiaohu,
Thanks for bringing this up. The comment has been there for ever. Since I could
not think of an application where one would not be using pbc at the time.
However, your clusters prove me wrong.
In any case, as a work-around, you may want to use a bigger box, with long
enough cut-of
Can you simulate the membrane and protein seperately, thus the two system you
are trying to merge?
Gerrit
>
> 4. Requesting advice on pressure scaling in a
> protein-in-membrane system. (Daniel Adriano Silva M)
>
>
> Dear gmx users and developers,
>
> I am facing a problem that is new
Try to run with mdrun -nt 1
1. Re: Re:6. QMMM, Segmentation fault (Olga Ivchenko) (Olga Ivchenko)
2. group temperatures and kinetic energies (Dmitri Dubov)
3. Re: group temperatures and kinetic energies (Dmitri Dubov)
-
Dera gromacs users,
I am trying to do QMMM in the latest gromacs version :gromacs-4.5-beta2.
When I run DFT I got an error:
number of CPUs for gaussian = 1
memory for gaussian = 5000
accuracy in l510 = 8
NOT using cp-mcscf in l1003
Level of SA at start = 0
Segmentation fault
Are you tryin
PAC
> LIBS=-lmopac LDFLAGS=-L/usr/local/lib
> if i use --with-qmmm-mopac i end in make error (compilation error)
> also how to check how to check the link of mdrun aganist libmopac.a is
> there is any command for this?
> i am expecting your precious reply thanks in advance
&g
Please check if your stand-alone mopac binary works properly. Also
check if the mdrun binary is linked against the libmopac.a
Gerrit
Message: 2
Date: Mon, 6 Dec 2010 11:55:58 +0530 (IST)
From: vidhya sankar
Subject: [gmx-users] : MOPAC gromacs mdreun error (vidhya sankar)
To: gmx-users@gromacs
i5
> what could i do to remove this error
> ?
> i am expecting your reply soon thanks in advance
>
>
>
--
Gerrit Groenhof
MPI biophysical chemistry
Goettingen
Germany
http://wwwuser.gwdg.de/~ggroenh/
--
gmx-users mailing listgmx-users@gromacs.org
http://lists.gromacs.org/m
gt;
>>>
>>>
>>>
>>
>> --
>>
>>
>> Justin A. Lemkul
>> Ph.D. Candidate
>> ICTAS Doctoral Scholar
>> MILES-IGERT Trainee
>> Department of Biochemistry
>> Virginia Tech
&g
3. Simulation parameter problem about protein unfolding (Chen)
Hi,
You write it yourself: In paper you mention, they have used a 0.8 nm
cutoff range for both electrostatics and cutoff. You are doing something
different by using PME for the electrostatics. Also you are using a much
lon
Why do you try to do MP2. Mopac will only allow semi-empirical methods. Though
that does not seem to be the source of the error.
Gerrit
further when i run Mdrun after energy minimisatins by following command
./mdrun_d -s spep_em.tpr -o spep_em.trr -c spep_b4pr.gro -g em.log
I got errror as fo
Please read the error message: it says that you need no parameters for
your conn bonds.
Gerrit
Message: 2
Date: Tue, 21 Sep 2010 14:58:40 +0530 (IST)
From: vidhya sankar
Subject: [gmx-users] QM/MM topology fiels problem
To: gmx-users@gromacs.org
Message-ID:<277598.19746...@web95503.mail.in
rface = 0
>> optimize_fft = no
>> ; Temperature coupling
>> tcoupl = nose-hoover
>> tc-grps = Protein Non-Protein
>> tau_t= 0.2 0.2
>> ref_t= 300 300
>&g
mult=3
> Dihedral around 1109, not found in topology. Using mult=3
> Dihedral around 1115,1122 not found in topology. Using mult=3
> Dihedral around 1126,1133 not found in topology. Using mult=3
>
> is this rama.xvg file true and intact?
> -- next part ---
> URL:
> http://lists.gromacs.org/pipermail/gmx-users/attachments/20100612/ed0e12b1/attachment.html
>
> --
>
> --
> gmx-users mailing list
> gmx-users@gromacs.org
> http://lists.gromacs.org/mailman/listinfo/gmx-users
> Please search the
>
>
> 1. Re: Non-conservation of total energy while using structure
> file to resume the simulation (Mark Abraham)
> 2. Compile gromacs 4.0.7 with mopac (Stefan Hoorman)
Try linking with g2c.
Best wishes,
Gerrit
--
gmx-users mailing listgmx-users@gromacs.org
http://lists.gromacs.or
Hi,
If I am allowed to do some advertisement:
you could try the tool g_membed for inserting proteins as well
http://wwwuser.gwdg.de/~ggroenh/membed.html
Gerrit
gmx-users-requ...@gromacs.org wrote:
>2. protein in dppc (edmund lee)
>
> Date: Tue, 23 Feb 2010 15:55:36 +0800
> From: edmund le
Hi Ake,
you can download two files at
wwwuser.gwdg.de/~ggroenh/ffamber03.tar.gz and
wwwuser.gwdg.de/~ggroenh/qmmm_input.tar.gz
First is the forcefield files (GMXLIB shoul point there)
second is qmmm input files for a QM/MM simulation.
Hope it helps.
Gerrit
>
> Message: 1
> Date: Thu, 11 Fe
Could you provide more information?
>3. Weird error message from QM/MM run. (yoochan,myung)
>4. Re: Re: Re: Fw: Re: Polymer-protein problem (Mark Abraham)
>5. Re: gas adsorption on CNT (Mark Abraham)
>6. simulation crash with GROMOS96 force field (Vitaly V. Chaban)
>
--
gmx-use
1.166 -1.607 -3.796
> ATOM 13 HE1 TRP1 1.401 -2.473 -4.259
> ATOM 14 CE2 TRP11.673 -0.432 -4.078
> ATOM 15 CE3 TRP11.485 1.803 -3.344
> ATOM 16 HE3 TRP11.065 2.575 -2.699
> ATOM 17 CZ2 TR
The instruction says:
To find the fortran source file that contains the function you need, you
can use the grep command:
grep -i d1e $GAUSS_DIR/*.F
What is it that you do misunderstand about this?
Gerrit
Is there any misunderstand about instruction ?
--
gmx-users mailing listgmx-users@gr
You need a newer version to run ORCA:
1016:42git clone git://git.gromacs.org/gromacs
1116:44cd gromacs/
1216:44git branch --track qmmm origin/qmmm
1316:44git checkout qmmm
1416:44git pull
Gerrit
On 21 Nov 2009, at 14:16, gmx-users-requ...
for academic user.
Thanks in advance
Farzad Molani,
Ph.D Student,
Department of Theoretical Chemistry and Biochemistry,
K. N. Toosi University of Technology,
Tehran, Iran.
Tel.: 009821 2306 4280
Fax: 009821 2285 3650
Web: http://www.kntu.ac.ir
--
--
Gerrit Groenh
If you are interested in the IR spectrum of water, all you need to do
is a simulation of a flexible water model (not flexspc btw), save
every fs, compute the dipole moment, compute the powerspectrum of that
dipole moment and check for the peaks.
Gerrit
(tip3p_flex for instance, by skinne
Hi,
I think that you could use the free energy parts of gromacs for your
purposes.
V1 and V2 can be coupled via a parameter lambda, such that (assuming
you're not changing masses/atoms)
H(p,r,lambda) = (1-lambda)* V(A-B + C) + lambda*V(A + B-C).
IN the manual it is described how to inform gromac
/lists.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at http://www.gromacs.org/search before
posting!
End of gmx-users Digest, Vol 65, Issue 96
*
--
Gerrit Groenhof
MPI biophysical chemistry
Goettingen
Germany
http://wwwuser.gwdg.
THere is documentation available in the manual and at
wwwuser.gwdg.de/~ggroenh/qmmm.html
If you need a SP computation, do a zero-step MD run: nsteps=0
Frequencies can only be computed numerically I think, but I never tried
this.
Best,
Gerrit
>7. QMMM settings (ilona.bal...@bioquant.uni-heid
requ...@gromacs.org.
Can't post? Read http://www.gromacs.org/mailing_lists/users.php
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4/attachment.html
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posting!
End of gmx-users Dig
ers mailing list
gmx-users@gromacs.org
http://www.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at http://www.gromacs.org/search before
posting!
End of gmx-users Digest, Vol 60, Issue 65
*****
--
Gerrit Groenhof
MPI biophysical chemist
Hi,
it should suffice to set the LIBS prior to compiling.
With what compiler was mopac7 compiled?
I have thus far only been able to compile a working version with f2c/gcc.
Not optimal. Using the intel fortran compiler, I also get a running mopac, but
the results are not correct and I don't
antum chemistry, molecular dynamics, and/or computer
programming would be great.
If you are interested in joining our group, please send a short
motivation letter and a cv with contact details of one or two
references, preferably by email, to ggro...@gwdg.de.
Kind regards,
Gerrit
--
Gerrit Gro
Coulomb 1-4 is only beteen the atoms that are 3 bonds away from each
other. The bonds prevent these atoms to get apart too far, so 1-4 won't
destabilize the overall structure. The SR part is negative, thus keeping
your protein together.
Gerrit
Message: 3
Date: Fri, 6 Mar 2009 19:43:19 +090
Although there is not much interface specific information, you can check
one of our recent papers, eg. L.V. Schaefer et al., PLoS computational
biology, 4 (2008), e134.
More information on how to build up the interface on the gaussian side
you find on wwwuser.gwdg.de/~ggroenh
Gerrit
-
Saindo do diretório `/usr/local/gromacs-4.0.2/src'
make[1]: ** [all] Erro 2
make[1]: Saindo do diretório `/usr/local/gromacs-4.0.2/src'
make: ** [all-recursive] Erro 1
---
I tried it with both Gromacs 4.0.2 and 3.3.3, and the same output error
appears; so, probably, it's something
.f" place:
should them stay in the MOPAC folder with files and objects (mopac7-1.10/src) or in LINUX folder
with library files (usr/local/lib/)?
Laércio
Message: 2
Date: Thu, 11 Dec 2008 14:51:34 +0100
From: Gerrit Groenhof
Subject: [gmx-users] Re: Dificulties compiling Gromacs 4.0.2 wit
Today's Topics:
Well, I removed that line, and "make" gone further, but I stopped in other
error:
---
make[3]: Entrando no diretório `/usr/local/gromacs-4.0.2/src/kernel'
/bin/sh ../../libtool --tag=CC  --mode=link mpicc -O3 -fomit-frame-pointer
-finline-functions -Wall -Wno-unused
Type: text/plain; charset="iso-8859-1"
Is there an implementation in gromacs for using a uniform neutralizing
plasma with PME, to avoid use of counterions?
Thank you
-Himanshu
Neutralization is done implicitly, by omitting out the zeroth plane
wavevector (m=0, see sec. 4.6 of the gmx m
Message: 1
Date: Fri, 5 Sep 2008 15:48:12 -0700
From: "Chih-Ying Lin" <[EMAIL PROTECTED]>
Subject: [gmx-users] CPMD- QM MM simulation
To: gmx-users@gromacs.org
Message-ID:
<[EMAIL PROTECTED]>
Content-Type: text/plain; charset="iso-8859-1"
Hi
I read some papers, which the authors use CPMD
Message: 1
Date: Tue, 8 Jul 2008 10:18:30 +
From: Abu Naser <[EMAIL PROTECTED]>
Subject: [gmx-users] compilation problem with mopac in gromacs 3.3.3
and x86_64 machine
To:
Message-ID: <[EMAIL PROTECTED]>
Content-Type: text/plain; charset="iso-8859-1"
Hi Gerrit,
I am having pr
Was gromacs configured with the --with-qmmm-gaussian option?
Is gaussian installed and running as well?
can you make a tar file of the input files (topology, index, mdp,
configuration) and send it directly to me (i.e not via userlist)?
Gerrit
--
Message: 2
Dat
Looks like hysteresis. Do you do slow growth, or discrete FEP?
Gerrit
Dear all Gmxers,
I am calculating a mutation free energy from L<->A for a five AA
peptides using G96 53a6 force field.
however, my dG_for and dG_rev is quite different.
dG_for(lambda=0.00) = - 9.9 kJ/mol
dG_rev(lambda=1.
Message: 3
Date: Tue, 20 May 2008 18:59:58 +0200
From: Ran Friedman <[EMAIL PROTECTED]>
Subject: Re: [gmx-users] QM/MM compilation
To: Discussion list for GROMACS users
Message-ID: <[EMAIL PROTECTED]>
Content-Type: text/plain; charset=ISO-8859-1
Dear Gerrit,
Hitch-hiking with a related issue.
Hi,
I would like to write a reader for *.gro files, but I couldn't find any
information about how to map the atomname to the atomic number. Can
anyone shed some light on this problem? I would be most grateful.
The ff*nb.itp file contains already the atomic numbers of the atoms.
Probably n
Thank you very much for your response. I am at the moment interested in doing
conformational search.
Using freeze groups in combination with conformational search does not
seem optimal...
Is there any good paper that explain nicely about doing the charge distribution
calculation?
Y
Hi All User,
I have been wondering whether it is advisable to avoid parametrization step by
freezing the atoms in MD
simulation.
Depends on what you want to do.
You most likely would still need the charge distribution, which is the
most difficult part of the parametrization part usually
What you want to do, a dynamic updating of the QM atoms is not
implemented yet.
The difficulty with such scheme is energy conservation and force
conservation when translocating an atom from the MM into the QM region
and vice versa.
This is a difficult problem. However, there soluitons, see for
users mailing list
gmx-users@gromacs.org
http://www.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at http://www.gromacs.org/search before
posting!
End of gmx-users Digest, Vol 42, Issue 102
**
--
Gerrit Groenhof
MPI for Biophysical Chemistry
Am
4. How to run ED with position restrain along first principle
component (Anirban Ghosh)
You can either keep it fixed with the -linfix option of mk_edi. The
other option is to use the flooding code, with a harmonic restraint on
the eigenvector. Check the paper
Flooding in groma
8. interaction lists in idef.h ([EMAIL PROTECTED])
Dear Will,
Have a look at
http://www.mpibpc.mpg.de/groups/grubmueller/start/people/ggroenh/gromacs_I.pdf
In idef there is the ilist array, with an element for each of the F_NRE
interaction types.
THis list is an 1D array of 1D ar
Hi All
Is there any way to use gamess-us for Hybrid QM/MM calculation with Gromacs instead of using CPMD, GAMESS-uk or gaussion?
Not yet, but feel free to write the interface code. I can help you link
it all up once an interface code exists. You can either start from
mdlib/qm
Hi Fiske,
From what I understand, you want to compute the free energy for
changing one or more atoms in the QM subsystem. I never considered doing
this because I do not expect to get sufficient sampling. But in my
opinion this should be possible.
In case only atoms in the QM subsystem change
(1) For QM/MM, even simple QM solute in a MM solvent, Lennard Jones
parameters are required to compute the Van der Waals interactions
between the QM and MM subsystems.
Thus one always needs to give the atoms types for the atoms in the QM
system.
A simple topology file will do, containing only
Hi Jake,
Did you add to the mopac library the gmxmop.o, and dcart.o
(http://rugmd4.chem.rug.nl/~groenhof/qmmm.html#code) before linking to
gromacs?
The functions domldt and domop are in gmxmop.
Gerrit
On Oct 6, 2006, at 8:41 PM, Jake Michaelson wrote:
Hi all,
I'm trying to build a qmmm
It does not exist, but since gmx is open source, I suggest you give it
a try. I suppose the input/output is similar to gamess-uk? In that
case, have a look at mdlib/qmmm.c and gamess.c. Contact me off list at
ggroenh<>gwdg.de if you need more help.
Gerrit
On Sep 28, 2006, at 3:01 PM, [EMAIL
make an index file entry with the stuff you want to write in your pdb,
and use editconf -n to dump only that.
On Sep 25, 2006, at 5:05 PM, Guillem Portella wrote:
man grep
with special attention to -v option
bounus ball: it also works before em and md
Cheers
On Monday 25 September 2006
In addition to Erik and my suggestions, you should also remove the
overall rotation: comm_mode=linear.
[EMAIL PROTECTED] wrote:
Dear all,
I am simulating a protein containing 2 domains which are linked together
by a loop of around 10 residues. When I am simulating the same in vacuum,
after a
Do not use Pressure coupling in vacuo. ALso you seem to be running with
periodic boundary conditions. Switch that off as well and use ns_type =
simple, and finally use infinite cut-offs when simulating in vacuo. qa
cut-off of 0.9 is way too short. If you think the lack of water causes
the confo
Bad idea. Adding just one proton (1/Navogadro moles ~ 1.6 * 10^-24)to a
box of say 500 nm^3 (5 10^-22 liter), continaining roughly 1 waters
would give a pH of 2.5 (-log[1.6/5*10^-2), which is the maximum pH you
can reach for such standard box. If you want to go higher, say to pH=7,
your bo
Recompile the mopac library with larger arrays. You can set these in the
SIZES file in the mopac sourcedir
(MAXORB).
Do not forget to recompile also mdrun afterwards,as the library (.a)
will be statically linked.
Gerrit
Mahnam wrote:
In God We Trust
Hello GMX users
I want to do QM/MM by G
First, with rlist = rvdw, you will not get long range Lennard Jones
interactions. In fact I would recommend using a larger vdw cut-off, as
0.9 is very short. Are you sure you are using the same mdp file?
About the LR coulomb, it will only appear if you have rlist < rcoulomb.
In that case the s
I think you do not use the bd_fric in combination with sd, but with bd,
the friction is set by the tau_t instead. Did you als use different
parameters for that?
For bd, you would use the friction bd_fric to set the ld friction, but
not for sd, but I could be wrong here...
Gerrit
syma wrote:
The most recent paper I read on this is by Piacenza and Grimme (J. AM.
CHEM. SOC. 2005, 127, 14841-14848 ).
They use a very efficient DFT based approach with an empirical
correction to compute accurate stacking energies. At least so they say.
Unfortunately their method DFT-D is not yet availab
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