Hi Melanie,
Ilyas is right. The pre-processing of protein structures downloaded from
pdb database
is usually a good idea.
I am using H++ for this purpose
(
http://biophysics.cs.vt.edu/H++/ )
which is able to add some missing atoms, protonate given protein according
the
desired pH and even allow you to create prmtop and inpcrd files so you
don.t need
to do this with x/s/tleap.
Best wishes,
Marek
Dne Thu, 17 Mar 2011 20:59:00 +0100 Ilyas Yildirim
<i-yildirim.northwestern.edu> napsal/-a:
> Melanie -
>
> I tested both structures and leap could create the prmtop/inpcrd files.
> There are close contact problems printed out in leap, which you can
> disregard. Those close contact problems can be solved after doing
> minimization on the structure.
>
> I would not directly use a .pdb file downloaded from pdb.org. I would
> first post-process it before loading it to leap. In your case, for some
> reason which I dont know, leap does not understand the structure. Look at
> the attached tmp.pdb file, which is the processed version of 3NJW pdb
> file. Using this .pdb will create prmtop/inpcrd.
>
> Also, do you need water molecules from the .pdb file? If not, remove them
> before creating the prmtop/inpcrd files.
>
> Good luck,
>
> Ilyas Yildirim, Ph.D.
> -----------------------------------------------------------
> = Department of Chemistry - 2145 Sheridan Road =
> = Northwestern University - Evanston, IL 60208 =
> = Ryan Hall #4035 (Nano Building) - Ph.: (847)467-4986 =
> = http://www.pas.rochester.edu/~yildirim/ =
> -----------------------------------------------------------
>
>
> On Thu, 17 Mar 2011, Melanie wrote:
>
>> Hi Ilyas,
>> This should be a regular system. I am using a structure from the PDB; I
>> have
>> attached it. As a background, I edited 3NJW_old to 3NJW by changing the
>> CYS
>> to CYX, since the structure contains a cysteine disulfide bond. This
>> edit
>> fixed some of the original errors I had regarding that particular bond.
>> If I were to treat this as a regular system, how would I change the
>> structure? And if I have to define my own residue library, would I be
>> using
>> the addPdbResMap function or something else?
>>
>> Thanks very much,
>> Melanie
>>
>> On Tue, Mar 15, 2011 at 11:18 AM, Ilyas Yildirim <
>> i-yildirim.northwestern.edu> wrote:
>>
>>> Melanie - It seems that you have a system where you have a bond (in the
>>> atom type notation) N3-C. I checked out parm99.dat and there is not any
>>> such bond defined. As a result, you need to defined those missing
>>> parameters. Is this a regular system or do you have your own residue
>>> library defined, which you want to use in this particular system?
>>>
>>> Ilyas Yildirim, Ph.D.
>>> -----------------------------------------------------------
>>> = Department of Chemistry - 2145 Sheridan Road =
>>> = Northwestern University - Evanston, IL 60208 =
>>> = Ryan Hall #4035 (Nano Building) - Ph.: (847)467-4986 =
>>> = http://www.pas.rochester.edu/~yildirim/ =
>>> -----------------------------------------------------------
>>>
>>>
>>> On Tue, 15 Mar 2011, Melanie wrote:
>>>
>>>> Hi all,
>>>> I've been trying to figure out what is wrong with my molecule. This
>>>> set
>>> of
>>>> missing parameters appears to be stemming from one particular bond or
>>> area.
>>>> When leap would not save my parameter files because of these errors, I
>>> tried
>>>> to figure out which parameters I was missing by using parmchk and
>>>> antechamber; unfortunately, both of these also ended with an error
>>> message.
>>>> I also tried addIons, to no avail. Can someone please tell me how to
>>>> fix
>>>> this, and also *how to detect certain basic errors that may cause a
>>>> parameter file to not be saved*, etc.
>>>> I have pasted the missing parameters error and antechamber errors
>>>> below,
>>> as
>>>> well as attached the leap.log file.
>>>>
>>>> *> saveamberparm njw njw.prmtop njw.inpcrd*
>>>> *Checking Unit.*
>>>> *WARNING: The unperturbed charge of the unit: -1.000000 is not zero.*
>>>> *
>>>> *
>>>> * -- ignoring the warning.*
>>>> *
>>>> *
>>>> *Building topology.*
>>>> *Building atom parameters.*
>>>> *Building bond parameters.*
>>>> *Could not find bond parameter for: N3 - C*
>>>> *Building angle parameters.*
>>>> *Could not find angle parameter: CT - N3 - C*
>>>> *Could not find angle parameter: H - N3 - C*
>>>> *Could not find angle parameter: H - N3 - C*
>>>> *Could not find angle parameter: H - N3 - C*
>>>> *Could not find angle parameter: N3 - C - CT*
>>>> *Could not find angle parameter: N3 - C - O2*
>>>> *Could not find angle parameter: N3 - C - O2*
>>>> *Building proper torsion parameters.*
>>>> * ** No torsion terms for CT-N3-C-CT*
>>>> * ** No torsion terms for CT-N3-C-O2*
>>>> * ** No torsion terms for CT-N3-C-O2*
>>>> * ** No torsion terms for H-N3-C-CT*
>>>> * ** No torsion terms for H-N3-C-O2*
>>>> * ** No torsion terms for H-N3-C-O2*
>>>> * ** No torsion terms for H-N3-C-CT*
>>>> * ** No torsion terms for H-N3-C-O2*
>>>> * ** No torsion terms for H-N3-C-O2*
>>>> * ** No torsion terms for H-N3-C-CT*
>>>> * ** No torsion terms for H-N3-C-O2*
>>>> * ** No torsion terms for H-N3-C-O2*
>>>> *Building improper torsion parameters.*
>>>> * ** Warning: No sp2 improper torsion term for C*-CN-CB-CA*
>>>> * atoms are: CG CE2 CD2 CE3*
>>>> * ** Warning: No sp2 improper torsion term for NA-CA-CN-CB*
>>>> * atoms are: NE1 CZ2 CE2 CD2*
>>>> * ** Warning: No sp2 improper torsion term for CT-O2-C-N3*
>>>> * atoms are: CB OD1 CG N*
>>>> * ** Warning: No sp2 improper torsion term for CT-O2-C-N3*
>>>> * atoms are: CB OD2 CG N*
>>>> * ** Warning: No sp2 improper torsion term for C*-CN-CB-CA*
>>>> * atoms are: CG CE2 CD2 CE3*
>>>> * ** Warning: No sp2 improper torsion term for NA-CA-CN-CB*
>>>> * atoms are: NE1 CZ2 CE2 CD2*
>>>> * ** Warning: No sp2 improper torsion term for C*-CN-CB-CA*
>>>> * atoms are: CG CE2 CD2 CE3*
>>>> * ** Warning: No sp2 improper torsion term for NA-CA-CN-CB*
>>>> * atoms are: NE1 CZ2 CE2 CD2*
>>>> * total 62 improper torsions applied*
>>>> *Building H-Bond parameters.*
>>>> *Parameter file was not saved.*
>>>>
>>>> --------------------------
>>>>
>>>> *[.login2 ~]$ $AMBERHOME/exe/antechamber -i
>>> /u/home/campus/template/3NJW.pdb
>>>> -fi pdb -o njw.prepin -fo prepi -c bcc -s 2*
>>>> *Running: /u/home2/ppk/amber10/bin/bondtype -j full -i
>>>> ANTECHAMBER_BOND_TYPE.AC0 -o ANTECHAMBER_BOND_TYPE.AC -f ac*
>>>> *sh: /u/home2/ppk/amber10/bin/bondtype: Permission denied*
>>>> *Error: cannot run "/u/home2/ppk/amber10/bin/bondtype -j full -i
>>>> ANTECHAMBER_BOND_TYPE.AC0 -o ANTECHAMBER_BOND_TYPE.AC -f ac" in
>>>> judgebondtype() of antechamber.c properly, exit*
>>>>
>>>>
>>>>
>>>> Thank you,
>>>> Melanie
>>>>
>>>
>>> _______________________________________________
>>> AMBER mailing list
>>> AMBER.ambermd.org
>>> http://lists.ambermd.org/mailman/listinfo/amber
>>>
>>
>>
>>
>> --
>> ********
>> Minnie
>> ********
>>
>
>
> __________ Informace od ESET NOD32 Antivirus, verze databaze 5963
> (20110317) __________
>
> Tuto zpravu proveril ESET NOD32 Antivirus.
>
> http://www.eset.cz
>
--
Tato zpráva byla vytvořena převratným poštovním klientem Opery:
http://www.opera.com/mail/
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Thu Mar 17 2011 - 13:30:03 PDT
