[gmx-users] Energy of a box of water
Payman Pirzadeh
ppirzade at ucalgary.ca
Wed Jul 15 22:19:23 CEST 2009
Hi,
I tested TIP4P and SPC-E. I used the .gro files in /share/top of the
gromacs. The outputs of energy are:
TIP4P, 1ns npT, T=300K
Energy Average RMSD Fluct. Drift
Tot-Drift
----------------------------------------------------------------------------
---
Potential -20929 115.164 113.745 0.0624384
62.4385
Kinetic En. 3781.5 72.9061 72.4712 0.0275462
27.5462
Total Energy -17147.5 98.1701 94.671 0.0899847
89.9848
Temperature 299.906 5.78209 5.7476 0.00218465
2.18465
Heat Capacity Cv: 12.4787 J/mol K (factor = 0.000371707)
SPC-E, npT, T= 300K
Energy Average RMSD Fluct. Drift
Tot-Drift
----------------------------------------------------------------------------
---
Potential -24058.6 114.598 109.211 0.120286
120.287
Kinetic En. 3848.77 73.862 73.7792 -0.0121097
-12.1097
Total Energy -20209.9 95.4042 90.1487 0.108177
108.177
The potential energies are again half of what they should be! Exactly the
same problem with my own six-site model. Initially I thought I might have
done sth in my .itp file, but now, I really do not understand where the
problem comes from!!!!
Payman
-----Original Message-----
From: gmx-users-bounces at gromacs.org [mailto:gmx-users-bounces at gromacs.org]
On Behalf Of David van der Spoel
Sent: July 15, 2009 12:23 PM
To: Discussion list for GROMACS users
Subject: Re: [gmx-users] making a box of water
Payman Pirzadeh wrote:
> Thanks Justin.
> Unfortunately, I realized that after I sent the e-mail. Anyways, I started
> running to models: SPCE and TIP4P to check the energies of these systems
to
> figure out where the problem with my own system (six-site model) could be.
I
> will keep you posted. But, I have a question about the compressibility
> factor used in .mdp file. Does that(if it is not a correct value) truly
> affect the simulation when the reference pressure is set?
>
No, only the relaxation rate (with Berendsen scaling) resp. the
oscillation period with Parrinello Rahman.
> Payman
>
> -----Original Message-----
> From: gmx-users-bounces at gromacs.org [mailto:gmx-users-bounces at gromacs.org]
> On Behalf Of Justin A. Lemkul
> Sent: July 15, 2009 11:38 AM
> To: Discussion list for GROMACS users
> Subject: Re: [gmx-users] making a box of water
>
>
>
> Payman Pirzadeh wrote:
>> Hi again,
>> I have a question about the .itp files. When e.g. TIP4P.itp the atomtypes
> in
>> the [atoms ]are specifies as opls_???, doesn't grompp check the database
>> for the corresponding parameters? Or we should again manually specify the
> [
>> atomtypes ] again in either .itp or .top file?
>>
>
> You need to #include "ffoplsaa.itp" to take care of everything related to
> the
> OPLS-AA force field. Invoking grompp is not magic, the topology has to
> contain
> specific instructions for everything you need to handle in your system.
>
> -Justin
>
>> Payman
>>
>> -----Original Message-----
>> From: gmx-users-bounces at gromacs.org
[mailto:gmx-users-bounces at gromacs.org]
>> On Behalf Of Payman Pirzadeh
>> Sent: July 15, 2009 10:14 AM
>> To: jalemkul at vt.edu; 'Discussion list for GROMACS users'
>> Subject: RE: [gmx-users] making a box of water
>>
>> OK!
>> I changed my .top file to
>>
>> ;This is simulation for TIP4P water model
>> [ defaults ]
>> ; non-bondedtype combrule genpairs FudgeLJ
>> FudgeQQ N
>> 1 2 NO
>>
>> ; include TIP4P topology
>> #include "tip4p.itp"
>>
>> [ system ]
>> Pure box of water
>>
>> [ molecules ]
>> SOL 506
>>
>> But I still get the same error message! Should I include the [defaults]
in
>> the .itp file?
>>
>> Payman
>>
>> -----Original Message-----
>> From: gmx-users-bounces at gromacs.org
[mailto:gmx-users-bounces at gromacs.org]
>> On Behalf Of Justin A. Lemkul
>> Sent: July 14, 2009 7:56 PM
>> To: Gromacs Users' List
>> Subject: Re: [gmx-users] making a box of water
>>
>>
>>
>> Payman Pirzadeh wrote:
>>> Will #include "ffgmx.itp" solve my problem? Would it be a general
> solution
>>> or in each case I should specify (if I add other solutes such as
>> proteins)?
>>
>> Well, ffgmx is deprecated, so it is probably not the best choice :)
>> Choosing a
>> force field should not be a haphazard occasion, it is a very important
>> choice.
>> For water models, parameters should be uniform, but if you're simulating
a
>
>> protein, you'll want to make a very educated decision.
>>
>> -Justin
>>
>>> Payman
>>>
>>> -----Original Message-----
>>> From: gmx-users-bounces at gromacs.org
> [mailto:gmx-users-bounces at gromacs.org]
>>> On Behalf Of Justin A. Lemkul
>>> Sent: July 14, 2009 7:07 PM
>>> To: Gromacs Users' List
>>> Subject: Re: [gmx-users] making a box of water
>>>
>>>
>>> You need to #include an appropriate force field that contains the
>>> [defaults],
>>> [atomtypes], etc. before you can define a [moleculetype].
>>>
>>> -Justin
>>>
>>> Payman Pirzadeh wrote:
>>>> Here is my .top file:
>>>>
>>>> ;This includes SPC-E potential
>>>> #include "spce.itp"
>>>>
>>>> [ system ]
>>>> Pure box of water
>>>>
>>>> [ molecules ]
>>>> SOL 515
>>>>
>>>> I used the same thing with my own model, but it had worked.
>>>>
>>>> Payman
>>>>
>>>> -----Original Message-----
>>>> From: gmx-users-bounces at gromacs.org
>> [mailto:gmx-users-bounces at gromacs.org]
>>>> On Behalf Of Justin A. Lemkul
>>>> Sent: July 14, 2009 6:54 PM
>>>> To: Discussion list for GROMACS users
>>>> Subject: Re: [gmx-users] making a box of water
>>>>
>>>>
>>>>
>>>> Payman Pirzadeh wrote:
>>>>> Hello,
>>>>>
>>>>> I am trying to make a box of water from three different water models.
I
>
>>>>> can make one from my own water model, but when I want to test TIP4P
and
>
>>>>> SPCE, as soon as it comes to energy minimization step and using
grompp,
>
>>>>> I get the following error message:
>>>>>
>>>>>
>>>>>
>>>>> Program grompp, VERSION 4.0.4
>>>>>
>>>>> Source code file: topio.c, line: 415
>>>>>
>>>>>
>>>>>
>>>>> Fatal error:
>>>>>
>>>>> Syntax error - File spce.itp, line 1
>>>>>
>>>>> Last line read:
>>>>>
>>>>> '[ moleculetype ]'
>>>>>
>>>>> Invalid order for directive moleculetype
>>>>>
>>>>>
>>>>>
>>>>> What is the problem causing the code referring to itp file?
>>>>>
>>>> See the message I just sent. Something is out of order in your .top
>> file.
>>>> -Justin
>>>>
>>>>> Regards,
>>>>>
>>>>>
>>>>>
>>>>> Payman
>>>>>
>>>>>
>>>>>
>>>>>
>>>>>
> ------------------------------------------------------------------------
>>>>> _______________________________________________
>>>>> gmx-users mailing list gmx-users at gromacs.org
>>>>> http://lists.gromacs.org/mailman/listinfo/gmx-users
>>>>> Please search the archive at http://www.gromacs.org/search before
>>> posting!
>>>>> Please don't post (un)subscribe requests to the list. Use the
>>>>> www interface or send it to gmx-users-request at gromacs.org.
>>>>> Can't post? Read http://www.gromacs.org/mailing_lists/users.php
>
--
David.
________________________________________________________________________
David van der Spoel, PhD, Professor of Biology
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
spoel at xray.bmc.uu.se spoel at gromacs.org http://folding.bmc.uu.se
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
_______________________________________________
gmx-users mailing list gmx-users at gromacs.org
http://lists.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at http://www.gromacs.org/search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to gmx-users-request at gromacs.org.
Can't post? Read http://www.gromacs.org/mailing_lists/users.php
More information about the gromacs.org_gmx-users
mailing list