[gmx-users] Re: OPLSAANR RNA problems

[Andrey V. Golovin]

David, we just now busy with finalizing job about it and I hope soon 
paper will be published... we still have to tune this regords in FEP 
simulations and etc. So up to now there is no publication with this FF.

David wrote:
> On Sat, 2005-10-22 at 14:14 +0400, Andrey V. Golovin wrote:
> 
>>Hello Ken
>>problem is that you can not use this forcefield with gromacs 3.3 only 
>>gromacs 3.2.1, it is becouse gromacs 3.3 use different format for hdb 
>>file (hydrogen database) and etc. I hope we will update our files to new 
>>format.
>>So you can install gromacs 3.2.1, create topology using pbd2gmx from 
>>version 3.2.1 and do rest of stuff  using version 3.3
>>goodluck, Andrey
> 
> 
> Andrey, do you have any publications related to this force field? That
> would strengthen the credibility and we could then consider adding it to
> the default gromacs forcefield files.
> 
> 
> 
>>Ken Rotondi wrote:
>>
>>>Hello all,
>>>
>>>I am trying, not successfully, to simulate a RNA-protein complex in 
>>>GROMACS. At the suggestion of David van der Spoel I tried using the 
>>>oplsaanr forcefield found variant that includes nucleotides on the 
>>>GROMACS  topologies page:
>>>
>>>http://www.gromacs.org/topologies/force_fields.php
>>>
>>>I downloaded and installed these files and ran pdb2gmx on my .pdb file, 
>>>which failed with a fatal error:
>>>-------------------------------------------------------
>>>Program pdb2gmx, VERSION 3.3_beta_20050202
>>>Source code file: h_db.c, line: 85
>>>
>>>Fatal error:
>>>wrong format in input file ffoplsaa.hdb on line
>>>        2       7       OW
>>>-------------------------------------------------------
>>>
>>>I opened the .hdb for the standard opls ff .hdb and found water 
>>>hydrogens defined thusly:
>>>
>>>2    7    HW    OW
>>>
>>>Changing the .hdb in the oplsaanr to this removes this error.
>>>
>>>This is confusing, since the manual (section 5.5.2) states that the 
>>>first control atom (OW in the nr, HW in standard) is ALWAYS (emphasis 
>>>mine) the atom to which the H atoms are connected.  Based upon this 
>>>definition I would determine that the format the failed is correct and 
>>>the format the works is incorrect, since the water hydrogen is bonded to 
>>>the water oxygen (OW) and not the water hydrogen (HW). What am I missing?
>>>
>>>To make matters more confusing, the gromos96.hdb uses the first format, 
>>>which is correct by the manual, but fails when running the OPLSFF.
>>>
>>>So I don't understand why the change fixes this or indeed what the 
>>>problem is to begin with. Once this is fixed in the working oplsaanr.hdb 
>>>the program progresses to this error:
>>>-------------------------------------------------------
>>>Program pdb2gmx, VERSION 3.3_beta_20050202
>>>Source code file: ter_db.c, line: 85
>>>
>>>Fatal error:
>>>Reading Termini Database: expected 3 items of atom data in stead of 1 on 
>>>line
>>>        N      opls_287   14.0027    -0.3000
>>>-------------------------------------------------------
>>>
>>>What does this mean? As far as I can tell each line contains the atom 
>>>name, type, mass and charge for atom, since I assume (dangerous) that 
>>>the name (N in this case) is not atom data, while type, weight and 
>>>charge are, there are indeed 3 items of atom data in this line? 
>>>Comparing the ffoplsaa-n.tdb file with the ffoplsaanr-n.tdb finds them 
>>>identical.
>>>
>>>Is there anyone out there that has had success simulating RNA-protein 
>>>complexes in GROMACS? If so, could you please give me a hand, suggest 
>>>appropriate forcefields to use and allow me to e-mail you with some 
>>>questions?
>>>
>>>Sorry for the long post,
>>>
>>>Ken
>>>
>>>
>>>K.S. Rotondi Ph.D.
>>>Research Fellow
>>>The Gierasch Laboratory
>>>Department of Biochemistry and Molecular Biology
>>>University of Massachusetts-Amherst
>>>Phone: 413-545-1250
>>>Fax;      413-545-3291
>>>
>>
>>


-- 
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Andrey V. Golovin
Ph.D,Professor assistant    tel: (095) 939-5305
Bioengineering and
Bioinformatics Department
Moscow State University     fax: (095) 939-3181
119899 Moscow            E-mail: golovin at genebee.msu.su
Russia                      web: http://rnp-group.genebee.msu.su
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