Re: [AMBER] how can i use two force field one is ff14sb other is not in leaprc source to produce prmtop and inpcrd files for protein

From: Rana Rehan Khalid <rrkhalid.umich.edu>
Date: Thu, 29 Jun 2017 23:09:31 -0400

here is the leap file that belong to fe---o2 prep and prm file

On Thu, Jun 29, 2017 at 4:33 PM, Rana Rehan Khalid <rrkhalid.umich.edu>
wrote:

> Ross
> I have the .in file and parm file someone work over it before but i do not
> know that how i make changes in my PDB file according to pram and prep file
> kindly guide how i compare frcmod.in and pram file with pdb
>
> On Thu, Jun 29, 2017 at 4:20 PM, Bill Ross <ross.cgl.ucsf.edu> wrote:
>
>> It turns out that you are modeling a different version of heme, with
>> extra O's out of plane.
>> This might mean a long learning curve for you, to derive a set of
>> charges for this different molecule.
>> You should read the tutorials involving parameterizing new residues.
>>
>> Bill
>>
>> On 6/29/17 12:05 PM, Rana Rehan Khalid wrote:
>> > i search from many places but i do not find that how i compare my
>> hem.pdb
>> > with the frcmod.hem and .in leap prototype and there are two residue
>> that
>> > are new in hem.pdb which is O01 and O02 the oxygen. i do not know that
>> > which part of these files .in and prepi belong to the O2. i saw in the
>> .in
>> > file have O1A,O2A,O1D and O2D rows show O2 but in my Hem.pdb file the
>> same
>> > name represent the other part of heme not o2 in the frcmod.hem and .in
>> > files here i am attaching my hem file kindly check it
>> > thanks
>> >
>> > On Thu, Jun 29, 2017 at 12:32 AM, Elvis Martis <elvis.martis.bcp.edu.in
>> >
>> > wrote:
>> >
>> >> Hi Andrew,
>> >>
>> >> Thanks for correcting, I overlooked that Rana's system was Heme with
>> HIS
>> >> and not CYS.
>> >>
>> >>
>> >> Best Regards
>> >>
>> >> [photo]
>> >>
>> >>
>> >>
>> >> Elvis Martis
>> >> Ph.D. Student (Computational Chemistry)
>> >> at Bombay College of Pharmacy
>> >>
>> >>
>> >> A Kalina, Santacruz [E], Mumbai 400098, INDIA
>> >> W www.elvismartis.in<https://webapp.wisestamp.com/www.elvismartis.in>
>> >> Skype. adrian_elvis12<https://webapp.wisestamp.com/#>
>> >>
>> >>
>> >> [https://ci3.googleusercontent.com/proxy/P0F8-p0kwxKdscp6zsT-
>> >> ZSRttk9OJEsBGiaXej_H2ERz8n2ma5SLHFAWJdKL-wqOlXSGjbmEyga9C8lmU1bs-_
>> >> yPIq3CnazA5eJVDYjce1r-34uwxqjjRnmAtE473lEq28nSHQ=s0-
>> >> d-e1-ft#https://s3.amazonaws.com/images.wisestamp.com/
>> >> icons_for_colors_32/linkedin.png]<http://www.linkedin.com/
>> >> in/elvisadrianmartis/>
>> >>
>> >>
>> >>
>> >>
>> >>
>> >> ________________________________
>> >> From: Andrew Schaub <aschaub.uci.edu>
>> >> Sent: 29 June 2017 09:46:13
>> >> To: AMBER Mailing List
>> >> Subject: Re: [AMBER] how can i use two force field one is ff14sb other
>> is
>> >> not in leaprc source to produce prmtop and inpcrd files for protein
>> >>
>> >> Elvis, I don't think the Heme forcefield parameterized with a Cys
>> ligand
>> >> will work for the His coordinated Heme. If those are the same paramters
>> >> from the Shahrokh paper (
>> >> http://onlinelibrary.wiley.com/doi/10.1002/jcc.21922/epdf). Also,
>> there is
>> >> a great tutorial for Hemes:
>> >> http://ambermd.org/tutorials/advanced/tutorial20/mcpbpy_heme.htm
>> >>
>> >> It's just not listed on the main page of the tutorials. It's under the
>> MCPB
>> >> tutorials, and there is an option to see an example with Heme.
>> >>
>> >> Rana,
>> >>
>> >> Looking at your log file.
>> >>
>> >>> hem = loadmol2 new.mol2
>> >> You attempt to load a mol2 of Heme. The problem with this is that your
>> mol2
>> >> file has all tripos atom types, instead of those corresponding to a
>> >> specific forcefield (ex: gaff atom types, ff14sb (parm10.dat) atom
>> types).
>> >>
>> >> Your starting structure of your heme also says a bond length of
>> 1.45004,
>> >> for an Fe-O bond. This is very short. Compound I, has a distance of
>> 1.624
>> >> in the Sharokh paper, and the dioxygen bound species has a Fe-O
>> distance of
>> >> 1.786. If you are going to use this starting structure to feed into
>> MCPB,
>> >> try to give it more realistic bond lengths. I'm assuming you just
>> modeled
>> >> this dioxygen intermediate state manually as there are no crystal
>> >> structures available for it. There is a ton of data available for these
>> >> systems in the literature. If you need a place to start there are a few
>> >> great review papers over in Chem Rev (From ACS), and look at the Shaik
>> >> reviews:
>> >>
>> >> *Theoretical Perspective on the Structure and Mechanism of Cytochrome
>> P450
>> >> Enzymes*
>> >> http://pubs.acs.org/doi/abs/10.1021/cr030722j
>> >>
>> >> *P450 Enzymes: Their Structure, Reactivity, and Selectivity—Modeled by
>> >> QM/MM Calculations*
>> >> http://pubs.acs.org/doi/abs/10.1021/cr900121s
>> >>
>> >>
>> >> Andrew
>> >>
>> >> On Wed, Jun 28, 2017 at 20:28 Elvis Martis <elvis.martis.bcp.edu.in>
>> >> wrote:
>> >>
>> >>> Hi Rana,
>> >>>
>> >>> Antechamber doesn't work with metal ions. the frcmod and prepi file I
>> >> sent
>> >>> are ready to be used with your HEME-O2 system. You just need to modify
>> >> your
>> >>> HEME-O2 pdb files to rename the residues name and atom names to match
>> >> that
>> >>> in the frcmod and prepi file.
>> >>>
>> >>> The error you are getting because leap cannot assign the correct
>> >>> parameters because of the mismatch in the atom names or residue name
>> or
>> >>> both.
>> >>>
>> >>>
>> >>> Best Regards
>> >>>
>> >>> [photo]
>> >>>
>> >>>
>> >>>
>> >>> Elvis Martis
>> >>> Ph.D. Student (Computational Chemistry)
>> >>> at Bombay College of Pharmacy
>> >>>
>> >>>
>> >>> A Kalina, Santacruz [E], Mumbai 400098, INDIA
>> >>> W www.elvismartis.in<https://webapp.wisestamp.com/www.elvismartis.in>
>> >>> Skype. adrian_elvis12<https://webapp.wisestamp.com/#>
>> >>>
>> >>>
>> >>> [https://ci3.googleusercontent.com/proxy/P0F8-p0kwxKdscp6zsT-
>> >>> ZSRttk9OJEsBGiaXej_H2ERz8n2ma5SLHFAWJdKL-wqOlXSGjbmEyga9C8lmU1bs-_
>> >>> yPIq3CnazA5eJVDYjce1r-34uwxqjjRnmAtE473lEq28nSHQ=s0-
>> >>> d-e1-ft#https://s3.amazonaws.com/images.wisestamp.com/
>> >>> icons_for_colors_32/linkedin.png]<http://www.linkedin.com/
>> >>> in/elvisadrianmartis/>
>> >>>
>> >>>
>> >>>
>> >>>
>> >>>
>> >>> ________________________________
>> >>> From: Rana Rehan Khalid <rrkhalid.umich.edu>
>> >>> Sent: 29 June 2017 01:57:25
>> >>> To: AMBER Mailing List
>> >>> Subject: Re: [AMBER] how can i use two force field one is ff14sb
>> other is
>> >>> not in leaprc source to produce prmtop and inpcrd files for protein
>> >>>
>> >>> Elvis
>> >>> i used antechamber for my heme fe--o2 ligand it show this error
>> >>>
>> >>> Running: /home/rehan/Downloads/amber16/bin/bondtype -j full -i
>> >>> ANTECHAMBER_BOND_TYPE.AC0 -o ANTECHAMBER_BOND_TYPE.AC -f ac
>> >>>
>> >>> For atom[26]:O01, the best APS is not zero, bonds involved by this
>> atom
>> >> are
>> >>> frozen
>> >>>
>> >>> For atom[45]:Fe, the best APS is not zero, bonds involved by this atom
>> >> are
>> >>> frozen
>> >>>
>> >>> The frozen atom type can only be 1, 2, 3, 7 (aromatic single), 8
>> >> (aromatic
>> >>> double)Error: cannot run "/home/rehan/Downloads/amber16/bin/bondtype
>> -j
>> >>> full -i ANTECHAMBER_BOND_TYPE.AC0 -o ANTECHAMBER_BOND_TYPE.AC -f ac"
>> in
>> >>> judgebondtype() of antechamber.c properly, exit
>> >>>
>> >>> I have the force field that represent the Heme fe---- O2 and there
>> prep
>> >>> file, in that case how i use the it
>> >>>
>> >>>
>> >>> On Wed, Jun 28, 2017 at 3:18 PM, Rana Rehan Khalid <
>> rrkhalid.umich.edu>
>> >>> wrote:
>> >>>
>> >>>> ok i start it thanks Elvis
>> >>>>
>> >>>> On Wed, Jun 28, 2017 at 3:06 PM, Elvis Martis <
>> elvis.martis.bcp.edu.in
>> >>>> wrote:
>> >>>>
>> >>>>> HI,
>> >>>>>
>> >>>>> Unfortunately, there is no tutorial that uses HEME.
>> >>>>>
>> >>>>> But I understand you have trouble understanding the AMBER workflow
>> >> when
>> >>>>> non-protein molecules are involved. For this I highly recommend
>> >>> completing
>> >>>>> this tutorial. http://ambermd.org/tutorials/basic/tutorial4b/
>> >>>>>
>> >>>>>
>> >>>>> Best Regards
>> >>>>>
>> >>>>> [photo]
>> >>>>>
>> >>>>>
>> >>>>>
>> >>>>> Elvis Martis
>> >>>>> Ph.D. Student (Computational Chemistry)
>> >>>>> at Bombay College of Pharmacy
>> >>>>>
>> >>>>>
>> >>>>> A Kalina, Santacruz [E], Mumbai 400098, INDIA
>> >>>>> W www.elvismartis.in<https://webapp.wisestamp.com/www.elvismar
>> tis.in>
>> >>>>> Skype. adrian_elvis12<https://webapp.wisestamp.com/#>
>> >>>>>
>> >>>>>
>> >>>>> [https://ci3.googleusercontent.com/proxy/P0F8-
>> >>>>> p0kwxKdscp6zsT-ZSRttk9OJEsBGiaXej_H2ERz8n2ma5SLHFAWJdKL-wqOl
>> >>>>> XSGjbmEyga9C8lmU1bs-_yPIq3CnazA5eJVDYjce1r-34uwxqjjRnmAtE473
>> >>>>> lEq28nSHQ=s0-d-e1-ft#https://s3.amazonaws.com/images.
>> >>>>> wisestamp.com/icons_for_colors_32/linkedin.png]<http:/
>> >>>>> /www.linkedin.com/in/elvisadrianmartis/>
>> >>>>>
>> >>>>>
>> >>>>>
>> >>>>>
>> >>>>>
>> >>>>> ________________________________
>> >>>>> From: Rana Rehan Khalid <rrkhalid.umich.edu>
>> >>>>> Sent: 28 June 2017 22:47:39
>> >>>>> To: AMBER Mailing List
>> >>>>> Subject: Re: [AMBER] how can i use two force field one is ff14sb
>> other
>> >>> is
>> >>>>> not in leaprc source to produce prmtop and inpcrd files for protein
>> >>>>>
>> >>>>> Dear Elvis
>> >>>>>
>> >>>>> Thanks for your guidance. can you suggest me a tutorial for
>> preparing
>> >>> file
>> >>>>> for heme containing protein so that i prepare my file before running
>> >> the
>> >>>>> command as you sent me because now i have error that hem.mol2 not
>> >>> present
>> >>>>> i
>> >>>>> have heme in protein system and one more thing my protein have
>> >> histidine
>> >>>>> bond with heme rather then cys
>> >>>>>
>> >>>>> On Wed, Jun 28, 2017 at 2:57 AM, Elvis Martis <
>> >> elvis.martis.bcp.edu.in>
>> >>>>> wrote:
>> >>>>>
>> >>>>>> Hi Ross, and Rana,
>> >>>>>>
>> >>>>>> It depends on what file name we keep.
>> >>>>>>
>> >>>>>> Here is the link for the frcmod for HEME
>> >>>>>>
>> >>>>>> http://personalpages.manchester.ac.uk/staff/
>> >> Richard.Bryce/amber/cof/
>> >>>>>> frcmod.hemall
>> >>>>>>
>> >>>>>> and the corresponding prepi file
>> >>>>>>
>> >>>>>> http://personalpages.manchester.ac.uk/staff/Richard.Bryce/
>> >>>>> amber/cof/heme_
>> >>>>>> all.in
>> >>>>>>
>> >>>>>>
>> >>>>>>
>> >>>>>>
>> >>>>>> Best Regards
>> >>>>>>
>> >>>>>> [photo]
>> >>>>>>
>> >>>>>>
>> >>>>>>
>> >>>>>> Elvis Martis
>> >>>>>> Ph.D. Student (Computational Chemistry)
>> >>>>>> at Bombay College of Pharmacy
>> >>>>>>
>> >>>>>>
>> >>>>>> A Kalina, Santacruz [E], Mumbai 400098, INDIA
>> >>>>>> W www.elvismartis.in<https://webapp.wisestamp.com/www.
>> >> elvismartis.in>
>> >>>>>> Skype. adrian_elvis12<https://webapp.wisestamp.com/#>
>> >>>>>>
>> >>>>>>
>> >>>>>> [https://ci3.googleusercontent.com/proxy/P0F8-p0kwxKdscp6zsT-
>> >>>>>> ZSRttk9OJEsBGiaXej_H2ERz8n2ma5SLHFAWJdKL-wqOlXSGjbmEyga9C8lmU1bs-_
>> >>>>>> yPIq3CnazA5eJVDYjce1r-34uwxqjjRnmAtE473lEq28nSHQ=s0-
>> >>>>>> d-e1-ft#https://s3.amazonaws.com/images.wisestamp.com/
>> >>>>>> icons_for_colors_32/linkedin.png]<http://www.linkedin.com/
>> >>>>>> in/elvisadrianmartis/>
>> >>>>>>
>> >>>>>>
>> >>>>>>
>> >>>>>>
>> >>>>>>
>> >>>>>> ________________________________
>> >>>>>> From: Bill Ross <ross.cgl.ucsf.edu>
>> >>>>>> Sent: 28 June 2017 12:20:01
>> >>>>>> To: amber.ambermd.org
>> >>>>>> Subject: Re: [AMBER] how can i use two force field one is ff14sb
>> >> other
>> >>>>> is
>> >>>>>> not in leaprc source to produce prmtop and inpcrd files for protein
>> >>>>>>
>> >>>>>> Maybe it's hem.frcmod?
>> >>>>>>
>> >>>>>>
>> >>>>>>
>> >>>>>> On 6/27/17 10:59 PM, Rana Rehan Khalid wrote:
>> >>>>>>> loadamberparams frcmod.hem >>>> parameters for HEME (those
>> >>> parameters
>> >>>>> not
>> >>>>>>> defined in gaff)
>> >>>>>>>
>> >>>>>>> this file is not present sir
>> >>>>>>>
>> >>>>>>> On Wed, Jun 28, 2017 at 1:36 AM, Elvis Martis <
>> >>>>> elvis.martis.bcp.edu.in>
>> >>>>>>> wrote:
>> >>>>>>>
>> >>>>>>>> Hi,
>> >>>>>>>>
>> >>>>>>>> Here are the typical commands to be used in leap to prepare your
>> >>>>> system
>> >>>>>>>> for MD
>> >>>>>>>>
>> >>>>>>>> source leaprc.ff14SB >>> for proteins
>> >>>>>>>> source leaprc.gaff >>>> for non-protein ligands including
>> >> HEME--O2
>> >>>>>> system
>> >>>>>>>> loadamberparams frcmod.ionsjc_tip3p >>>> parameters for waters
>> >> and
>> >>>>>>>> neutralising ions
>> >>>>>>>> loadamberparams frcmod.hem >>>> parameters for HEME (those
>> >>> parameters
>> >>>>>> not
>> >>>>>>>> defined in gaff)
>> >>>>>>>> HEM = loadmol2 hem.mol2 >>>> HEME coordinate file
>> >>>>>>>> CYP = loadmol2 cyp.mol2 >>>> CYS (rename this CYS to CYM) residue
>> >>> to
>> >>>>>> make
>> >>>>>>>> coordinate bond with HEME
>> >>>>>>>> 2j2 = loadpdb CYP2J2.pdb >>>> protein system
>> >>>>>>>> set 2j2.460.28 element "Fe"
>> >>>>>>>> bond 2j2.460.28 2j2.405.8 >>>> making the bond between HEME and
>> >> CYS
>> >>>>>> #BOND
>> >>>>>>>> CYS-S to HEM-FE
>> >>>>>>>> set 2j2.405 connect0 2j2.405.1
>> >>>>>>>> set 2j2.405 connect1 2j2.405.9
>> >>>>>>>> bond 2j2.404.9 2j2.405.1 #BOND CYS to the protein (new CYP
>> >> residue)
>> >>>>>>>> bond 2j2.405.9 2j2.406.1 #As above
>> >>>>>>>> addions 2j2 Na+ 0
>> >>>>>>>> solvateoct 2j2 TIP3PBOX 10
>> >>>>>>>> saveamberparm 2j2 CYP2J2_FE_box.prmtop CYP2J2_FE_box.inpcrd
>> >>>>>>>>
>> >>>>>>>>
>> >>>>>>>> Best Regards
>> >>>>>>>>
>> >>>>>>>> [photo]
>> >>>>>>>>
>> >>>>>>>>
>> >>>>>>>>
>> >>>>>>>> Elvis Martis
>> >>>>>>>> Ph.D. Student (Computational Chemistry)
>> >>>>>>>> at Bombay College of Pharmacy
>> >>>>>>>>
>> >>>>>>>>
>> >>>>>>>> A Kalina, Santacruz [E], Mumbai 400098, INDIA
>> >>>>>>>> W www.elvismartis.in<https://webapp.wisestamp.com/www.
>> >>> elvismartis.in
>> >>>>>>>> Skype. adrian_elvis12<https://webapp.wisestamp.com/#>
>> >>>>>>>>
>> >>>>>>>>
>> >>>>>>>> [https://ci3.googleusercontent.com/proxy/P0F8-p0kwxKdscp6zsT-
>> >>>>>>>> ZSRttk9OJEsBGiaXej_H2ERz8n2ma5SLHFAWJdKL-
>> >> wqOlXSGjbmEyga9C8lmU1bs-_
>> >>>>>>>> yPIq3CnazA5eJVDYjce1r-34uwxqjjRnmAtE473lEq28nSHQ=s0-
>> >>>>>>>> d-e1-ft#https://s3.amazonaws.com/images.wisestamp.com/
>> >>>>>>>> icons_for_colors_32/linkedin.png]<http://www.linkedin.com/
>> >>>>>>>> in/elvisadrianmartis/>
>> >>>>>>>>
>> >>>>>>>>
>> >>>>>>>>
>> >>>>>>>>
>> >>>>>>>>
>> >>>>>>>> ________________________________
>> >>>>>>>> From: Rana Rehan Khalid <rrkhalid.umich.edu>
>> >>>>>>>> Sent: 28 June 2017 10:41:11
>> >>>>>>>> To: AMBER Mailing List
>> >>>>>>>> Subject: Re: [AMBER] how can i use two force field one is ff14sb
>> >>>>> other
>> >>>>>> is
>> >>>>>>>> not in leaprc source to produce prmtop and inpcrd files for
>> >> protein
>> >>>>>>>> Yes sir see that but i have the force field .prm for amber heme
>> >>>>> Fe---O2
>> >>>>>> and
>> >>>>>>>> i want to know that how i use it with the amber buitin ff to
>> >>> generate
>> >>>>>> the
>> >>>>>>>> inpcrd and prmtop file
>> >>>>>>>>
>> >>>>>>>> I paste heme force field into which folder?? so that i can access
>> >>> as
>> >>>>> we
>> >>>>>>>> source some force field like ff14SB it to read my system
>> >>>>>>>>
>> >>>>>>>>
>> >>>>>>>>
>> >>>>>>>> On Wed, Jun 28, 2017 at 12:27 AM, Elvis Martis <
>> >>>>> elvis.martis.bcp.edu.in
>> >>>>>>>> wrote:
>> >>>>>>>>
>> >>>>>>>>> Hi,
>> >>>>>>>>>
>> >>>>>>>>> Please read this post http://archive.ambermd.org/
>> >> 201605/0267.html
>> >>>>>>>>> Re: [AMBER] How to deal with Heme? from Abelak, Kavin on ...<
>> >>>>>>>>> http://archive.ambermd.org/201605/0267.html>
>> >>>>>>>>> archive.ambermd.org
>> >>>>>>>>> From: Abelak, Kavin Date: Wed, 18 May 2016 12:16:32 +0000 Hi
>> >>>>> Morteza,
>> >>>>>>>> I’ve
>> >>>>>>>>> been doing some simulations on CYPs and using HEME parameters
>> >> from
>> >>>>> ...
>> >>>>>>>>>
>> >>>>>>>>>
>> >>>>>>>>>
>> >>>>>>>>> Best Regards
>> >>>>>>>>>
>> >>>>>>>>> [photo]
>> >>>>>>>>>
>> >>>>>>>>>
>> >>>>>>>>>
>> >>>>>>>>> Elvis Martis
>> >>>>>>>>> Ph.D. Student (Computational Chemistry)
>> >>>>>>>>> at Bombay College of Pharmacy
>> >>>>>>>>>
>> >>>>>>>>>
>> >>>>>>>>> A Kalina, Santacruz [E], Mumbai 400098, INDIA
>> >>>>>>>>> W www.elvismartis.in<https://webapp.wisestamp.com/www.elvismar
>> >>>>> tis.in>
>> >>>>>>>>> Skype. adrian_elvis12<https://webapp.wisestamp.com/#>
>> >>>>>>>>>
>> >>>>>>>>>
>> >>>>>>>>> [https://ci3.googleusercontent.com/proxy/P0F8-p0kwxKdscp6zsT-
>> >>>>>>>>> ZSRttk9OJEsBGiaXej_H2ERz8n2ma5SLHFAWJdKL-
>> >>> wqOlXSGjbmEyga9C8lmU1bs-_
>> >>>>>>>>> yPIq3CnazA5eJVDYjce1r-34uwxqjjRnmAtE473lEq28nSHQ=s0-
>> >>>>>>>>> d-e1-ft#https://s3.amazonaws.com/images.wisestamp.com/
>> >>>>>>>>> icons_for_colors_32/linkedin.png]<http://www.linkedin.com/
>> >>>>>>>>> in/elvisadrianmartis/>
>> >>>>>>>>>
>> >>>>>>>>>
>> >>>>>>>>>
>> >>>>>>>>>
>> >>>>>>>>>
>> >>>>>>>>> ________________________________
>> >>>>>>>>> From: Rana Rehan Khalid <rrkhalid.umich.edu>
>> >>>>>>>>> Sent: 28 June 2017 09:24:07
>> >>>>>>>>> To: AMBER Mailing List
>> >>>>>>>>> Subject: [AMBER] how can i use two force field one is ff14sb
>> >> other
>> >>>>> is
>> >>>>>> not
>> >>>>>>>>> in leaprc source to produce prmtop and inpcrd files for protein
>> >>>>>>>>>
>> >>>>>>>>> I am working on heme containing protein i have separate force
>> >>> field
>> >>>>> for
>> >>>>>>>>> heme fe---02 how can i use it to prepare initial coordinate file
>> >>> and
>> >>>>>>>> prmtop
>> >>>>>>>>> file for my heme containing system.
>> >>>>>>>>>
>> >>>>>>>>>
>> >>>>>>>>> Thanks
>> >>>>>>>>> _______________________________________________
>> >>>>>>>>> AMBER mailing list
>> >>>>>>>>> AMBER.ambermd.org
>> >>>>>>>>> http://lists.ambermd.org/mailman/listinfo/amber
>> >>>>>>>>> _______________________________________________
>> >>>>>>>>> AMBER mailing list
>> >>>>>>>>> AMBER.ambermd.org
>> >>>>>>>>> http://lists.ambermd.org/mailman/listinfo/amber
>> >>>>>>>>>
>> >>>>>>>> _______________________________________________
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Received on Thu Jun 29 2017 - 20:30:03 PDT
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