Hi Iglika,
Thank you for emailing the community for a double check. The files look generally correct.
Regarding “whether to add 12-6-4 for Na+ and Cl-”, my short answer is “no”, and “frcmod.ions1lm_126_tip4pew” should be used.
However, if the Na+ and Cl- are doing more than “neutralizing the charge and contributing to the salinity”, like if they are really close to the DNA-protein system (let’s say closer than 2Å), adding 12-6-4 on Na+ and Cl- might be needed. We can worry about that when it happens.
Hope it brings some comfort. Wish all the best.
Regards,
Zhen.
From: Iglika Lessigiarska via AMBER <amber.ambermd.org>
Date: Tuesday, March 4, 2025 at 1:49 PM
To: Solen Ekesan <solen.ekesan.rutgers.edu>, AMBER Mailing List <amber.ambermd.org>
Cc: iglika.biomed.bas.bg <iglika.biomed.bas.bg>
Subject: Re: [AMBER] Amber metal ions protein multiple chains
Hi Solen and Zhen,
Regarding modelling of Mg-DNA-protein systems (for which I wrote about a
month ago) with the fine-tuned 12-6-4 divalent metal ion parameters, I
managed to run the system, but I had to add/change the following
parameters in lj_1264_pol.dat, because the protein has also phosphorylated
amino acids (I used the same polarizability values as for the atoms from
the same atom type in the same hybridization state):
CG 1.352 (the same value as C)
OV 0.637 (the same value as OH and OS)
OT 0.637 (the same value as OH and OS)
Also, because my ligand has aliphatic 3-ring I had to change the
polarizability of atom type "cx" to 1.061 (the value in the original
lj_1264_pol.dat file is 1.352) to be the same as for "c3", because I was
getting an error message: "Polarizability parameter of AMBER_ATOM_TYPE c3
is not the same as that of AMBER_ATOM_TYPE cx, but their VDW parameters
are the same."
Please let me know whether these changes are correct and the results will
be valid.
In addition, as I use Na+ and Cl- ions to neutralize the system and to
obtain 0.152 M solution, please let me know whether I should also add
Li/Merz ion parameters for -1 and +1 ions to the leap file:
frcmod.ions1lm_126_tip4pew or frcmod.ions1lm_1264_tip4pew?
My leap file includes:
source leaprc.protein.ff19SB
source leaprc.DNA.OL15
source leaprc.water.tip4pew
source leaprc.gaff2
source leaprc.phosaa19SB
loadAmberParams frcmod.DNA.OL15
loadAmberParams gaff2.dat
loadAmberParams frcmod.ions234lm_1264_tip4pew
loadamberparams frcmod.tip4pew
And my parmed file is:
setOverwrite True
change AMBER_ATOM_TYPE :A*,DA*.N7 NAMG
change AMBER_ATOM_TYPE :G*,DG*.N7 NGMG
change AMBER_ATOM_TYPE :*.OP* OPMG
addLJType @%NAMG
addLJType .%NGMG
addLJType .%OPMG
add12_6_4 :MG watermodel TIP4PEW polfile
/home/share/iglika/Anthraquinones/MD_Amber/lj_1264_pol_my.dat
printLJMatrix :MG
Thank you in advance
Best regards
Iglika
> Hi Iglika,
>
> I'm not sure how you built your system and if you are indeed using the
> fine-tuned Panteva parameters for Mg2+ with TIP4P-Ew water.
> But if you are, you should not be getting such error.
>
> I get no error, when I build a Mg-DNA-protein system sourcing following
> FF in leap:
> source leaprc.protein.ff19SB
> source leaprc.DNA.OL15
> source leaprc.water.tip4pew
> loadamberparams frcmod.ions234lm_1264_tip4pew
>
> followed by parmed lines:
> setOverwrite True
> change AMBER_ATOM_TYPE :A*,DA*.N7 NAMG
> change AMBER_ATOM_TYPE :G*,DG*.N7 NGMG
> change AMBER_ATOM_TYPE :*.OP* OPMG
> addLJType .%NAMG
> addLJType .%NGMG
> addLJType .%OPMG
> add12_6_4 .%Mg2+ watermodel TIP4PEW polfile lj_1264_pol.dat
> printLJMatrix @%Mg2+
> outparm complex_1264.parm7
>
> Either way I hope your issue is resolved and your system builds with
> consistent parameters.
>
> Solen
> ________________________________
> From: Li, Zhen via AMBER <amber.ambermd.org>
> Sent: Tuesday, February 4, 2025 9:23 AM
> To: iglika.biomed.bas.bg <iglika.biomed.bas.bg>; AMBER Mailing List
> <amber.ambermd.org>
> Subject: Re: [AMBER] Amber metal ions protein multiple chains
>
> Hi Iglika,
>
> You may copy the lj_12_6_4_pol.dat from $AMBERHOME/dat/leap/parm to your
> working directory, and add another line to the end of that data file, “HO
> 0.000”, to specify that HO has zero polarizability, just like H.
>
> Then, simply modify that single line in add12_6_4 command as below:
>
> add12_6_4 .%<atom_types> c4file <c4>.txt polfile <my_ lj_12_6_4_pol>.dat
>
> It should be fixed. Wish all the best!
>
> Best regards,
> Zhen.
>
> From: Iglika Lessigiarska via AMBER <amber.ambermd.org>
> Date: Tuesday, February 4, 2025 at 7:17 AM
> To: AMBER Mailing List <amber.ambermd.org>
> Subject: Re: [AMBER] Amber metal ions protein multiple chains
> Dear all
>
> Regarding modelling of Mg-DNA-protein systems, applying the fine-tuned
> 12-6-4 divalent metal ion parameters with parmed add12_6_4 command I get
> the following error message:
>
> "LJ12_6_4Error: Polarizability parameter of AMBER_ATOM_TYPE H is not the
> same as that of AMBER_ATOM_TYPE HO, but their VDW parameters are the
> same."
>
> I understand that the method requires atom types with the same VDW
> parameters to have the same polarizability parameters, but I prepared the
> system by deleting all H atoms with pdb4amber and adding them in tleap.
> The atom types H and HO are added to the system by tleap, and they have
> different polarizabilities than HO in lj_12_6_4_pol.dat.
>
> Please advice how I can overcome this error.
>
> Thank you
> Iglika
>
>
>> Hi Iglika,
>>
>> Everything mentioned, TIP4-EW water and 12-6-4 parameters for divalent
>> metal ions etc., are compatible with proteins.
>> The the fine-tuned parameters (i.e. Panteva corrections) mentioned
>> earlier
>> only make pair-wise adjustments between Mg2+ and the nucleic acid atoms
>> and therefore no other component of the system is affected.
>>
>> You would simply source your protein force field along with the DNA,
>> water
>> and divalent metal ions force fields/parameters and your system should
>> build fine (assuming no unrelated issues). I would still recommend
>> equilibrating your solvent following the nucleic acid tutorials. Once a
>> nucleic acid molecule loses structural properties it almost never can
>> recover it, and these depend highly on the solvent environment around
>> it.
>>
>> Good luck!
>> Solen
>> ________________________________
>> From: iglika.biomed.bas.bg <iglika.biomed.bas.bg>
>> Sent: Tuesday, January 21, 2025 4:52 AM
>> To: Li, Zhen <lizhen6.chemistry.msu.edu>; AMBER Mailing List
>> <amber.ambermd.org>
>> Cc: Solen Ekesan <solen.ekesan.rutgers.edu>; iglika.biomed.bas.bg
>> <iglika.biomed.bas.bg>
>> Subject: Re: [AMBER] Amber metal ions protein multiple chains
>>
>>
>> Dear David, Solen, and Zhen
>>
>> Thank you for providing me with the information for modelling of Mg-DNA
>> systems. I also have protein chains in the complex (it is protein-DNA-Mg
>> complex). Please let me know whether the method you recommended is also
>> suitable for such complexes, as I saw that in the examples only DNA and
>> Mg
>> are present in the starting pdb files.
>>
>> Thank you in advance
>> Best regards
>> Iglika
>>
>>
>>> Hi Iglika,
>>>
>>> Thanks for asking, and I totally agree with the suggestions provided
>>> previously.
>>>
>>> Just one more thing: AMBER has a tutorial to help you build such a
>>> modified, non-bonded system.
>>>
>>> https://urldefense.com/v3/__https://nam02.safelinks.protection.outlook.com/?url=https*3A*2F*2Furldefense.com*2Fv3*2F__https*3A*2F*2Fnam02.safelinks.protection.outlook.com*2F*3Furl*3Dhttps*3A*2F*2Fambermd.org*2Ftutorials*2Fadvanced*2Ftutorial20*2Fm1264.php*26data*3D05*7C02*7Cse310*40connect.rutgers.edu*7C0810252cdd374ad6632508dd3a01d52d*7Cb92d2b234d35447093ff69aca6632ffe*7C1*7C0*7C638730501788847131*7CUnknown*7CTWFpbGZsb3d8eyJFbXB0eU1hcGkiOnRydWUsIlYiOiIwLjAuMDAwMCIsIlAiOiJXaW4zMiIsIkFOIjoiTWFpbCIsIldUIjoyfQ*3D*3D*7C0*7C*7C*7C*26sdata*3D59DfJPJriAxRES5fhOJxH3MwfLipg3YwRKktLiT009o*3D*26reserved*3D0__*3BJSUlJSUlJSUlJSUlJSUlJSUlJSUlJSUl!!HXCxUKc!y7DYN5ZZg8vRl3kbwjG7CFpuBBPGcQUk29YOBeMDA_hP0mgliAudmzPau8KimA56XEy1jPT4um8l8AI4Wb2JiAU*24&data=05*7C02*7Cse310*40connect.rutgers.edu*7Cf98e9b085bab4aab3afa08dd45278a43*7Cb92d2b234d35447093ff69aca6632ffe*7C1*7C0*7C638742758427399601*7CUnknown*7CTWFpbGZsb3d8eyJFbXB0eU1hcGkiOnRydWUsIlYiOiIwLjAuMDAwMCIsIlAiOiJXaW4zMiIsIkFOIjoiTWFpbCIsIldUIjoyfQ*3D*3D*7C0*7C*7C*7C&!__;JSUlJSUlJSUlJSUqKioqKioqJSUqKioqKioqKioqKioqKioqJSUqJSUlJSUlJSUlJSUlJSUlJSUlJSU!!HXCxUKc!3Qqh35FqzakK_YunYHbqP13Fr9H9QwzKEQSKlvJRubrkfh_c81RGq1OcnTlxj_moYfd-wf_fGxv3KqwUpCl7Kz0$<https://urldefense.com/v3/__https:/nam02.safelinks.protection.outlook.com/?url=https*3A*2F*2Furldefense.com*2Fv3*2F__https*3A*2F*2Fnam02.safelinks.protection.outlook.com*2F*3Furl*3Dhttps*3A*2F*2Fambermd.org*2Ftutorials*2Fadvanced*2Ftutorial20*2Fm1264.php*26data*3D05*7C02*7Cse310*40connect.rutgers.edu*7C0810252cdd374ad6632508dd3a01d52d*7Cb92d2b234d35447093ff69aca6632ffe*7C1*7C0*7C638730501788847131*7CUnknown*7CTWFpbGZsb3d8eyJFbXB0eU1hcGkiOnRydWUsIlYiOiIwLjAuMDAwMCIsIlAiOiJXaW4zMiIsIkFOIjoiTWFpbCIsIldUIjoyfQ*3D*3D*7C0*7C*7C*7C*26sdata*3D59DfJPJriAxRES5fhOJxH3MwfLipg3YwRKktLiT009o*3D*26reserved*3D0__*3BJSUlJSUlJSUlJSUlJSUlJSUlJSUlJSUl!!HXCxUKc!y7DYN5ZZg8vRl3kbwjG7CFpuBBPGcQUk29YOBeMDA_hP0mgliAudmzPau8KimA56XEy1jPT4um8l8AI4Wb2JiAU*24&data=05*7C02*7Cse310*40connect.rutgers.edu*7Cf98e9b085bab4aab3afa08dd45278a43*7Cb92d2b234d35447093ff69aca6632ffe*7C1*7C0*7C638742758427399601*7CUnknown*7CTWFpbGZsb3d8eyJFbXB0eU1hcGkiOnRydWUsIlYiOiIwLjAuMDAwMCIsIlAiOiJXaW4zMiIsIkFOIjoiTWFpbCIsIldUIjoyfQ*3D*3D*7C0*7C*7C*7C&!__;JSUlJSUlJSUlJSUqKioqKioqJSUqKioqKioqKioqKioqKioqJSUqJSUlJSUlJSUlJSUlJSUlJSUlJSU!!HXCxUKc!3Qqh35FqzakK_YunYHbqP13Fr9H9QwzKEQSKlvJRubrkfh_c81RGq1OcnTlxj_moYfd-wf_fGxv3KqwUpCl7Kz0$>
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> <https://urldefense.com/v3/__https://nam02.safelinks.protection.outlook.com/?url=https*3A*2F*2Furldefense.com*2Fv3*2F__https*3A*2F*2Fambermd.org*2Ftutorials*2Fadvanced*2Ftutorial20*2Fm1264.php__*3B!!HXCxUKc!y7DYN5ZZg8vRl3kbwjG7CFpuBBPGcQUk29YOBeMDA_hP0mgliAudmzPau8KimA56XEy1jPT4um8l8AI4hzvuP6w*24&data=05*7C02*7Cse310*40connect.rutgers.edu*7Cf98e9b085bab4aab3afa08dd45278a43*7Cb92d2b234d35447093ff69aca6632ffe*7C1*7C0*7C638742758427461522*7CUnknown*7CTWFpbGZsb3d8eyJFbXB0eU1hcGkiOnRydWUsIlYiOiIwLjAuMDAwMCIsIlAiOiJXaW4zMiIsIkFOIjoiTWFpbCIsIldUIjoyfQ*3D*3D*7C0*7C*7C*7C&sdata=mWusfgQeTZtTwXPkw4meg92WEeoheBloPD4L87rb9xc*3D&reserved=0__;JSUlJSUlJSUlJSUlJSUlJSUlJSUlJSUlJSUlJSUlJQ!!HXCxUKc!3Qqh35FqzakK_YunYHbqP13Fr9H9QwzKEQSKlvJRubrkfh_c81RGq1OcnTlxj_moYfd-wf_fGxv3KqwUNFFGwI8$
> >
>>>
>>> It was written for TIP3P water, but please feel free to modify it for
>>> TIP4P-Ew. If so, some more parametrizations might be needed since the
>>> 12-6-4 model is water-dependent.
>>>
>>> Best regards,
>>> Zhen.
>>>
>>> From: Solen Ekesan via AMBER <amber.ambermd.org>
>>> Date: Monday, January 13, 2025 at 2:56 PM
>>> To: iglika.biomed.bas.bg <iglika.biomed.bas.bg>, AMBER Mailing List
>>> <amber.ambermd.org>
>>> Subject: Re: [AMBER] Amber metal ions protein multiple chains
>>> [Apologies if this shows up twice...]
>>>
>>> For divalent metal ions interacting with nucleic acids (DNA in your
>>> case),
>>> we recommend using TIP4P-Ew water model and the fine-tuned 12-6-4
>>> divalent
>>> metal ion parameters (Example B as David Case mentioned). Check that
>>> you
>>> have the required lj_1264_pol.dat in your Amber directory
>>> ([Amber_dir]/dat/leap/parm/lj_12_6_4_pol.dat) - older versions might
>>> not
>>> have this.
>>>
>>> If your Mg2+ ions are located at structurally/chemically important
>>> positions, I recommend restraining them while relaxing your solvent
>>> box.
>>> Nucleic acids simulations can be tricky, if you're new to nucleic acids
>>> I
>>> recommend also taking a look at the MTR1 ribozyme tutorial under "Case
>>> studies", specifically for neutralizing your system with Na+ ions, and
>>> the
>>> relaxation procedure.
>>>
>>> Solen
>>>
>>> Institute of Quantitative Biomedicine
>>> Rutgers University
>>> ________________________________
>>> From: David A Case via AMBER <amber.ambermd.org>
>>> Sent: Monday, January 13, 2025 10:26 AM
>>> To: iglika.biomed.bas.bg <iglika.biomed.bas.bg>; AMBER Mailing List
>>> <amber.ambermd.org>
>>> Subject: Re: [AMBER] Amber metal ions protein multiple chains
>>>
>>> On Mon, Jan 13, 2025, Iglika Lessigiarska via AMBER wrote:
>>>>
>>>>
>>>>I need to perform molecular dynamics simulations with Amber on
>>>> protein-DNA
>>>>complexes which contain Mg ions. The complexes have four protein chains
>>>>and two DNA chains, while in the manual for MCPB.py in Amber 22 it is
>>>>specified that "original_pdb This is the file name of the original PDB
>>>>file, which should have only one chain.".
>>>>
>>>>Please kindly advice how/which tool I can use to prepare for molecular
>>>>dynamics a protein-DNA complex containing more than one protein and DNA
>>>>chains.
>>>
>>> You should use a "nonbonded" metal ion model for Mg2+ with proteins and
>>> DNA.
>>> You don't need MCPB.py for this.
>>>
>>> Here are instructions:
>>>
>>> https://urldefense.com/v3/__https://nam02.safelinks.protection.outlook.com/?url=https*3A*2F*2Furldefense.com*2Fv3*2F__https*3A*2F*2Fnam02.safelinks.protection.outlook.com*2F*3Furl*3Dhttps*3A*2F*2Furldefense.com*2Fv3*2F__https*3A*2F*2Fnam02.safelinks.protection.outlook.com*2F*3Furl*3Dhttps*3A*2F*2Fambermd.org*2Ftutorials*2Fadvanced*2Ftutorial20*2F12_6_4.php*26data*3D05*7C02*7Cse310*40connect.rutgers.edu*7C4207c0cce8de468aede008dd33e6b1ad*7Cb92d2b234d35447093ff69aca6632ffe*7C1*7C0*7C638723788110809259*7CUnknown*7CTWFpbGZsb3d8eyJFbXB0eU1hcGkiOnRydWUsIlYiOiIwLjAuMDAwMCIsIlAiOiJXaW4zMiIsIkFOIjoiTWFpbCIsIldUIjoyfQ*3D*3D*7C0*7C*7C*7C*26sdata*3D*2FPja9AypYh8*2Bymhl3aMlk*2B8zJWJ9kJU*2BTHXgdLx5Ro4*3D*26reserved*3D0__*3BJSUlJSUlJSUlJSUlJSUlJSUlJSUlJSUlJSUlJQ!!HXCxUKc!ylOAMcg9CqUdKzCoqYYjoKhU1xfEs77RjC8vDOmvYGsUhRo1v1H4vDh8I25Rrktvxe9i_foiNfyexrSIvZ_6fTQ*24*26data*3D05*7C02*7Cse310*40connect.rutgers.edu*7C0810252cdd374ad6632508dd3a01d52d*7Cb92d2b234d35447093ff69aca6632ffe*7C1*7C0*7C638730501788863442*7CUnkn!__;JSUlJSUlJSUlJSUqKioqKioqKioqKioqKioqKioqKioqKioqKioqKioqKioqKioqKioqKioqKioqKiUlKioqKioqKioq!!HXCxUKc!3Qqh35FqzakK_YunYHbqP13Fr9H9QwzKEQSKlvJRubrkfh_c81RGq1OcnTlxj_moYfd-wf_fGxv3KqwUJy2Odg8$<https://urldefense.com/v3/__https:/nam02.safelinks.protection.outlook.com/?url=https*3A*2F*2Furldefense.com*2Fv3*2F__https*3A*2F*2Fnam02.safelinks.protection.outlook.com*2F*3Furl*3Dhttps*3A*2F*2Furldefense.com*2Fv3*2F__https*3A*2F*2Fnam02.safelinks.protection.outlook.com*2F*3Furl*3Dhttps*3A*2F*2Fambermd.org*2Ftutorials*2Fadvanced*2Ftutorial20*2F12_6_4.php*26data*3D05*7C02*7Cse310*40connect.rutgers.edu*7C4207c0cce8de468aede008dd33e6b1ad*7Cb92d2b234d35447093ff69aca6632ffe*7C1*7C0*7C638723788110809259*7CUnknown*7CTWFpbGZsb3d8eyJFbXB0eU1hcGkiOnRydWUsIlYiOiIwLjAuMDAwMCIsIlAiOiJXaW4zMiIsIkFOIjoiTWFpbCIsIldUIjoyfQ*3D*3D*7C0*7C*7C*7C*26sdata*3D*2FPja9AypYh8*2Bymhl3aMlk*2B8zJWJ9kJU*2BTHXgdLx5Ro4*3D*26reserved*3D0__*3BJSUlJSUlJSUlJSUlJSUlJSUlJSUlJSUlJSUlJQ!!HXCxUKc!ylOAMcg9CqUdKzCoqYYjoKhU1xfEs77RjC8vDOmvYGsUhRo1v1H4vDh8I25Rrktvxe9i_foiNfyexrSIvZ_6fTQ*24*26data*3D05*7C02*7Cse310*40connect.rutgers.edu*7C0810252cdd374ad6632508dd3a01d52d*7Cb92d2b234d35447093ff69aca6632ffe*7C1*7C0*7C638730501788863442*7CUnkn!__;JSUlJSUlJSUlJSUqKioqKioqKioqKioqKioqKioqKioqKioqKioqKioqKioqKioqKioqKioqKioqKiUlKioqKioqKioq!!HXCxUKc!3Qqh35FqzakK_YunYHbqP13Fr9H9QwzKEQSKlvJRubrkfh_c81RGq1OcnTlxj_moYfd-wf_fGxv3KqwUJy2Odg8$>
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>>> <https://urldefense.com/v3/__https://nam02.safelinks.protection.outlook.com/?url=https*3A*2F*2Furldefense.com*2Fv3*2F__https*3A*2F*2Fnam02.safelinks.protection.outlook.com*2F*3Furl*3Dhttps*3A*2F*2Furldefense.com*2Fv3*2F__https*3A*2F*2Fambermd.org*2Ftutorials*2Fadvanced*2Ftutorial20*2F12_6_4.php__*3B!!HXCxUKc!ylOAMcg9CqUdKzCoqYYjoKhU1xfEs77RjC8vDOmvYGsUhRo1v1H4vDh8I25Rrktvxe9i_foiNfyexrSIgM7Eess*24*26data*3D05*7C02*7Cse310*40connect.rutgers.edu*7C0810252cdd374ad6632508dd3a01d52d*7Cb92d2b234d35447093ff69aca6632ffe*7C1*7C0*7C638730501788886585*7CUnknown*7CTWFpbGZsb3d8eyJFbXB0eU1hcGkiOnRydWUsIlYiOiIwLjAuMDAwMCIsIlAiOiJXaW4zMiIsIkFOIjoiTWFpbCIsIldUIjoyfQ*3D*3D*7C0*7C*7C*7C*26sdata*3D3QUrT2M*2BJFZ*2BWXnllCicrVKMQt4PaD2ZQHk9*2FpZMCwM*3D*26reserved*3D0__*3BJSUlJSUlJSUlJSUlJSUlJSUlJSUlJSUlJSUlJSUlJSUlJQ!!HXCxUKc!y7DYN5ZZg8vRl3kbwjG7CFpuBBPGcQUk29YOBeMDA_hP0mgliAudmzPau8KimA56XEy1jPT4um8l8AI4IQykxb8*24&data=05*7C02*7Cse310*40connect.rutgers.edu*7Cf98e9b085bab4aab3afa08dd45278a43*7Cb92d2b234d35447093ff69aca66!__;JSUlJSUlJSUlJSUqKioqKioqKioqKioqKiUlKioqKioqKioqKioqKioqKiUlKioqKiUlJSUlJSUlJQ!!HXCxUKc!3Qqh35FqzakK_YunYHbqP13Fr9H9QwzKEQSKlvJRubrkfh_c81RGq1OcnTlxj_moYfd-wf_fGxv3KqwUZ75HVkg$
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>>> >
>>>
>>> I recommend "Example B", but others on the list are welcome to chime
>>> in.
>>> Divalent ions in general are difficult to model, and there are number
>>> of
>>> alternatives, many of which are cited in the above tutorial.
>>>
>>> ...good luck...dac
>>>
>>>
>>> _______________________________________________
>>> AMBER mailing list
>>> AMBER.ambermd.org
>>> https://urldefense.com/v3/__https://nam02.safelinks.protection.outlook.com/?url=https*3A*2F*2Furldefense.com*2Fv3*2F__https*3A*2F*2Fnam02.safelinks.protection.outlook.com*2F*3Furl*3Dhttps*3A*2F*2Furldefense.com*2Fv3*2F__https*3A*2F*2Fnam02.safelinks.protection.outlook.com*2F*3Furl*3Dhttp*3A*2F*2Flists.ambermd.org*2Fmailman*2Flistinfo*2Famber*26data*3D05*7C02*7Cse310*40connect.rutgers.edu*7C4207c0cce8de468aede008dd33e6b1ad*7Cb92d2b234d35447093ff69aca6632ffe*7C1*7C0*7C638723788110842349*7CUnknown*7CTWFpbGZsb3d8eyJFbXB0eU1hcGkiOnRydWUsIlYiOiIwLjAuMDAwMCIsIlAiOiJXaW4zMiIsIkFOIjoiTWFpbCIsIldUIjoyfQ*3D*3D*7C0*7C*7C*7C*26sdata*3DCWOOeAm2DCm3BJkm6EbPuwR2Vd8rcZUuyamzb622Q10*3D*26reserved*3D0__*3BJSUlJSUlJSUlJSUlJSUlJSUlJSUlJSU!!HXCxUKc!ylOAMcg9CqUdKzCoqYYjoKhU1xfEs77RjC8vDOmvYGsUhRo1v1H4vDh8I25Rrktvxe9i_foiNfyexrSIEsOKFLU*24*26data*3D05*7C02*7Cse310*40connect.rutgers.edu*7C0810252cdd374ad6632508dd3a01d52d*7Cb92d2b234d35447093ff69aca6632ffe*7C1*7C0*7C638730501788897594*7CUnknown*7CTWFpbGZsb3d8eyJFbXB0eU1hcGk!__;JSUlJSUlJSUlJSUqKioqKioqKioqKioqKioqKioqKioqKioqKioqKioqKioqKioqKioqKiolJSoqKioqKioqKio!!HXCxUKc!3Qqh35FqzakK_YunYHbqP13Fr9H9QwzKEQSKlvJRubrkfh_c81RGq1OcnTlxj_moYfd-wf_fGxv3KqwUg0eo5EM$<https://urldefense.com/v3/__https:/nam02.safelinks.protection.outlook.com/?url=https*3A*2F*2Furldefense.com*2Fv3*2F__https*3A*2F*2Fnam02.safelinks.protection.outlook.com*2F*3Furl*3Dhttps*3A*2F*2Furldefense.com*2Fv3*2F__https*3A*2F*2Fnam02.safelinks.protection.outlook.com*2F*3Furl*3Dhttp*3A*2F*2Flists.ambermd.org*2Fmailman*2Flistinfo*2Famber*26data*3D05*7C02*7Cse310*40connect.rutgers.edu*7C4207c0cce8de468aede008dd33e6b1ad*7Cb92d2b234d35447093ff69aca6632ffe*7C1*7C0*7C638723788110842349*7CUnknown*7CTWFpbGZsb3d8eyJFbXB0eU1hcGkiOnRydWUsIlYiOiIwLjAuMDAwMCIsIlAiOiJXaW4zMiIsIkFOIjoiTWFpbCIsIldUIjoyfQ*3D*3D*7C0*7C*7C*7C*26sdata*3DCWOOeAm2DCm3BJkm6EbPuwR2Vd8rcZUuyamzb622Q10*3D*26reserved*3D0__*3BJSUlJSUlJSUlJSUlJSUlJSUlJSUlJSU!!HXCxUKc!ylOAMcg9CqUdKzCoqYYjoKhU1xfEs77RjC8vDOmvYGsUhRo1v1H4vDh8I25Rrktvxe9i_foiNfyexrSIEsOKFLU*24*26data*3D05*7C02*7Cse310*40connect.rutgers.edu*7C0810252cdd374ad6632508dd3a01d52d*7Cb92d2b234d35447093ff69aca6632ffe*7C1*7C0*7C638730501788897594*7CUnknown*7CTWFpbGZsb3d8eyJFbXB0eU1hcGk!__;JSUlJSUlJSUlJSUqKioqKioqKioqKioqKioqKioqKioqKioqKioqKioqKioqKioqKioqKiolJSoqKioqKioqKio!!HXCxUKc!3Qqh35FqzakK_YunYHbqP13Fr9H9QwzKEQSKlvJRubrkfh_c81RGq1OcnTlxj_moYfd-wf_fGxv3KqwUg0eo5EM$>
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3ff69aca66
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>>> <https://urldefense.com/v3/__https://nam02.safelinks.protection.outlook.com/?url=https*3A*2F*2Furldefense.com*2Fv3*2F__https*3A*2F*2Fnam02.safelinks.protection.outlook.com*2F*3Furl*3Dhttps*3A*2F*2Furldefense.com*2Fv3*2F__http*3A*2F*2Flists.ambermd.org*2Fmailman*2Flistinfo*2Famber__*3B!!HXCxUKc!ylOAMcg9CqUdKzCoqYYjoKhU1xfEs77RjC8vDOmvYGsUhRo1v1H4vDh8I25Rrktvxe9i_foiNfyexrSI-VvIVI0*24*26data*3D05*7C02*7Cse310*40connect.rutgers.edu*7C0810252cdd374ad6632508dd3a01d52d*7Cb92d2b234d35447093ff69aca6632ffe*7C1*7C0*7C638730501788920235*7CUnknown*7CTWFpbGZsb3d8eyJFbXB0eU1hcGkiOnRydWUsIlYiOiIwLjAuMDAwMCIsIlAiOiJXaW4zMiIsIkFOIjoiTWFpbCIsIldUIjoyfQ*3D*3D*7C0*7C*7C*7C*26sdata*3DqucGbSUJNQ2lGLWxxfqTuSH8VWtxixScVOPYfahjAM0*3D*26reserved*3D0__*3BJSUlJSUlJSUlJSUlJSUlJSUlJSUlJSUlJSUlJSUl!!HXCxUKc!y7DYN5ZZg8vRl3kbwjG7CFpuBBPGcQUk29YOBeMDA_hP0mgliAudmzPau8KimA56XEy1jPT4um8l8AI4mDeGUyI*24&data=05*7C02*7Cse310*40connect.rutgers.edu*7Cf98e9b085bab4aab3afa08dd45278a43*7Cb92d2b234d35447093ff69aca6632ffe*7C1*7C0*7C63874275842!__;JSUlJSUlJSUlJSUqKioqKioqKioqKioqJSUqKioqKioqKioqKioqKioqJSUqJSUlJSUlJSUlJSUl!!HXCxUKc!3Qqh35FqzakK_YunYHbqP13Fr9H9QwzKEQSKlvJRubrkfh_c81RGq1OcnTlxj_moYfd-wf_fGxv3KqwU63wsfHk$
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>>> https://urldefense.com/v3/__https://nam02.safelinks.protection.outlook.com/?url=https*3A*2F*2Furldefense.com*2Fv3*2F__https*3A*2F*2Fnam02.safelinks.protection.outlook.com*2F*3Furl*3Dhttp*3A*2F*2Flists.ambermd.org*2Fmailman*2Flistinfo*2Famber*26data*3D05*7C02*7Cse310*40connect.rutgers.edu*7C0810252cdd374ad6632508dd3a01d52d*7Cb92d2b234d35447093ff69aca6632ffe*7C1*7C0*7C638730501788954497*7CUnknown*7CTWFpbGZsb3d8eyJFbXB0eU1hcGkiOnRydWUsIlYiOiIwLjAuMDAwMCIsIlAiOiJXaW4zMiIsIkFOIjoiTWFpbCIsIldUIjoyfQ*3D*3D*7C0*7C*7C*7C*26sdata*3DpmS2J1GKbfDM5fcQ9yvc4mmiuHYb5E8A2M*2FcVA*2Fgvbk*3D*26reserved*3D0__*3BJSUlJSUlJSUlJSUlJSUlJSUlJSUlJSUlJQ!!HXCxUKc!y7DYN5ZZg8vRl3kbwjG7CFpuBBPGcQUk29YOBeMDA_hP0mgliAudmzPau8KimA56XEy1jPT4um8l8AI45FLpKv0*24&data=05*7C02*7Cse310*40connect.rutgers.edu*7Cf98e9b085bab4aab3afa08dd45278a43*7Cb92d2b234d35447093ff69aca6632ffe*7C1*7C0*7C638742758427703628*7CUnknown*7CTWFpbGZsb3d8eyJFbXB0eU1hcGkiOnRydWUsIlYiOiIwLjAuMDAwMCIsIlAiOiJXaW4zMiIsIkFOIjoiTWFpbCIsIldUIjoyfQ*3D*3D*7C0*7C*7C*7C&sdata=yW!__;JSUlJSUlJSUlJSUqKioqKiolJSoqKioqKioqKioqKioqKiolJSoqKiUlJSUlJSUlJSUlJSUlJSUlJSUl!!HXCxUKc!3Qqh35FqzakK_YunYHbqP13Fr9H9QwzKEQSKlvJRubrkfh_c81RGq1OcnTlxj_moYfd-wf_fGxv3KqwUV_CM70I$<https://urldefense.com/v3/__https:/nam02.safelinks.protection.outlook.com/?url=https*3A*2F*2Furldefense.com*2Fv3*2F__https*3A*2F*2Fnam02.safelinks.protection.outlook.com*2F*3Furl*3Dhttp*3A*2F*2Flists.ambermd.org*2Fmailman*2Flistinfo*2Famber*26data*3D05*7C02*7Cse310*40connect.rutgers.edu*7C0810252cdd374ad6632508dd3a01d52d*7Cb92d2b234d35447093ff69aca6632ffe*7C1*7C0*7C638730501788954497*7CUnknown*7CTWFpbGZsb3d8eyJFbXB0eU1hcGkiOnRydWUsIlYiOiIwLjAuMDAwMCIsIlAiOiJXaW4zMiIsIkFOIjoiTWFpbCIsIldUIjoyfQ*3D*3D*7C0*7C*7C*7C*26sdata*3DpmS2J1GKbfDM5fcQ9yvc4mmiuHYb5E8A2M*2FcVA*2Fgvbk*3D*26reserved*3D0__*3BJSUlJSUlJSUlJSUlJSUlJSUlJSUlJSUlJQ!!HXCxUKc!y7DYN5ZZg8vRl3kbwjG7CFpuBBPGcQUk29YOBeMDA_hP0mgliAudmzPau8KimA56XEy1jPT4um8l8AI45FLpKv0*24&data=05*7C02*7Cse310*40connect.rutgers.edu*7Cf98e9b085bab4aab3afa08dd45278a43*7Cb92d2b234d35447093ff69aca6632ffe*7C1*7C0*7C638742758427703628*7CUnknown*7CTWFpbGZsb3d8eyJFbXB0eU1hcGkiOnRydWUsIlYiOiIwLjAuMDAwMCIsIlAiOiJXaW4zMiIsIkFOIjoiTWFpbCIsIldUIjoyfQ*3D*3D*7C0*7C*7C*7C&sdata=yW!__;JSUlJSUlJSUlJSUqKioqKiolJSoqKioqKioqKioqKioqKiolJSoqKiUlJSUlJSUlJSUlJSUlJSUlJSUl!!HXCxUKc!3Qqh35FqzakK_YunYHbqP13Fr9H9QwzKEQSKlvJRubrkfh_c81RGq1OcnTlxj_moYfd-wf_fGxv3KqwUV_CM70I$>
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