Difference between revisions of "DGHYD"

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|-
 
|-
 
|  AM1-BCC (N=502)
 
|  AM1-BCC (N=502)
|| [http://ringo.ams.sunysb.edu/downloads/DGHyd/supporting.am1bcc.mol2 supporting.am1bcc.mol2]
+
|| [https://ringo.ams.stonybrook.edu/downloads/DGHyd/supporting.am1bcc.mol2 supporting.am1bcc.mol2]
 
|-
 
|-
 
|  AM1-CM2 (N=502)
 
|  AM1-CM2 (N=502)
|| [http://ringo.ams.sunysb.edu/downloads/DGHyd/supporting.am1cm2.mol2  supporting.am1cm2.mol2]
+
|| [https://ringo.ams.stonybrook.edu/downloads/DGHyd/supporting.am1cm2.mol2  supporting.am1cm2.mol2]
 
|-
 
|-
 
|  CHELPG (N=502)
 
|  CHELPG (N=502)
|| [http://ringo.ams.sunysb.edu/downloads/DGHyd/supporting.chelpg.mol2  supporting.chelpg.mol2]
+
|| [https://ringo.ams.stonybrook.edu/downloads/DGHyd/supporting.chelpg.mol2  supporting.chelpg.mol2]
 
|-
 
|-
 
|  Gasteiger (N=502)
 
|  Gasteiger (N=502)
|| [http://ringo.ams.sunysb.edu/downloads/DGHyd/supporting.gast.mol2  supporting.gast.mol2]
+
|| [https://ringo.ams.stonybrook.edu/downloads/DGHyd/supporting.gast.mol2  supporting.gast.mol2]
 
|-
 
|-
 
|  MMFF94 (N=502)
 
|  MMFF94 (N=502)
|| [http://ringo.ams.sunysb.edu/downloads/DGHyd/supporting.mmff94.mol2  supporting.mmff94.mol2]
+
|| [https://ringo.ams.stonybrook.edu/downloads/DGHyd/supporting.mmff94.mol2  supporting.mmff94.mol2]
 
|-
 
|-
 
|  MSK (N=502)
 
|  MSK (N=502)
|| [http://ringo.ams.sunysb.edu/downloads/DGHyd/supporting.msk.mol2  supporting.msk.mol2]
+
|| [https://ringo.ams.stonybrook.edu/downloads/DGHyd/supporting.msk.mol2  supporting.msk.mol2]
 
|-
 
|-
 
|  PM3-CM2 (N=502)
 
|  PM3-CM2 (N=502)
|| [http://ringo.ams.sunysb.edu/downloads/DGHyd/supporting.pm3cm2.mol2  supporting.pm3cm2.mol2]
+
|| [https://ringo.ams.stonybrook.edu/downloads/DGHyd/supporting.pm3cm2.mol2  supporting.pm3cm2.mol2]
 
|-
 
|-
 
|  RESP (N=502)
 
|  RESP (N=502)
|| [http://ringo.ams.sunysb.edu/downloads/DGHyd/supporting.resp.mol2  supporting.resp.mol2]
+
|| [https://ringo.ams.stonybrook.edu/downloads/DGHyd/supporting.resp.mol2  supporting.resp.mol2]
 
|-
 
|-
 
|  Monoatomics (N=11)
 
|  Monoatomics (N=11)
|| [http://ringo.ams.sunysb.edu/downloads/DGHyd/supporting.monoatomics.mol2  supporting.monoatomics.mol2]
+
|| [https://ringo.ams.stonybrook.edu/downloads/DGHyd/supporting.monoatomics.mol2  supporting.monoatomics.mol2]
 
|-
 
|-
 
|  Supplementary Information
 
|  Supplementary Information
|| [http://ringo.ams.sunysb.edu/downloads/DGHyd/2014.11.20.supporting_for_web.revised.pdf  2014.11.20.supporting_for_web.revised.pdf]
+
|| [https://ringo.ams.stonybrook.edu/downloads/DGHyd/2014.11.20.supporting_for_web.revised.pdf  2014.11.20.supporting_for_web.revised.pdf]
 
|-
 
|-
 
|}
 
|}

Latest revision as of 13:57, 30 August 2023

The following files contain small molecules in MOL2 format consisting of 460 neutral compounds, 42 polyatomic ions, and 11 monatomic ions as described in Rizzo et al. JCTC 2006 2 (1), 128-139 [1]

Note: The experimental values for several compounds have been corrected since publication and have been updated in the MOL2 file headers and Supplementary Information.


Charge Model Filename
AM1-BCC (N=502) supporting.am1bcc.mol2
AM1-CM2 (N=502) supporting.am1cm2.mol2
CHELPG (N=502) supporting.chelpg.mol2
Gasteiger (N=502) supporting.gast.mol2
MMFF94 (N=502) supporting.mmff94.mol2
MSK (N=502) supporting.msk.mol2
PM3-CM2 (N=502) supporting.pm3cm2.mol2
RESP (N=502) supporting.resp.mol2
Monoatomics (N=11) supporting.monoatomics.mol2
Supplementary Information 2014.11.20.supporting_for_web.revised.pdf


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