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tsoc
openmm
Commits
b1afd3dc
"docs-source/usersguide/vscode:/vscode.git/clone" did not exist on "ae57f2f78bd81dcf9be54ad7bf5f42b3d3db2874"
Commit
b1afd3dc
authored
May 02, 2025
by
Evan Pretti
Browse files
Update CHARMM36 to remove erroneously applied N-terminal proline patch
parent
a4f8921d
Changes
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5 deletions
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wrappers/python/openmm/app/data/charmm36_2024.xml
wrappers/python/openmm/app/data/charmm36_2024.xml
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wrappers/python/openmm/app/data/charmm36_2024.xml
View file @
b1afd3dc
<ForceField>
<Info>
<DateGenerated>2025-0
2-27
</DateGenerated>
<DateGenerated>2025-0
5-02
</DateGenerated>
<Source Source="toppar/top_all36_prot.rtf" md5hash="4e53dc8450d0533691e95e37c2648d20" sourcePackage="charmm36" sourcePackageVersion="toppar_c36_jul24.tgz">toppar/top_all36_prot.rtf</Source>
<Source Source="toppar/par_all36m_prot.prm" md5hash="ff62b63c74f62fde2e1a458c0eaa29c9" sourcePackage="charmm36" sourcePackageVersion="toppar_c36_jul24.tgz">toppar/par_all36m_prot.prm</Source>
<Source Source="toppar/top_all36_na.rtf" md5hash="ffd9d681ff73591157e2458e336ab4a3" sourcePackage="charmm36" sourcePackageVersion="toppar_c36_jul24.tgz">toppar/top_all36_na.rtf</Source>
...
...
@@ -100638,7 +100638,6 @@
<ExternalBond atomName="N" />
<ExternalBond atomName="C" />
<AllowPatch name="NTER_1" />
<AllowPatch name="PROP_1" />
<AllowPatch name="ACE_1" />
<AllowPatch name="NNEU_1" />
<AllowPatch name="CTER_2" />
...
...
@@ -101063,7 +101062,6 @@
<ExternalBond atomName="N" />
<ExternalBond atomName="C" />
<AllowPatch name="NTER_1" />
<AllowPatch name="PROP_1" />
<AllowPatch name="ACE_1" />
<AllowPatch name="NNEU_1" />
<AllowPatch name="CTER_2" />
...
...
@@ -101170,7 +101168,6 @@
<ExternalBond atomName="N" />
<ExternalBond atomName="C" />
<AllowPatch name="NTER_1" />
<AllowPatch name="PROP_1" />
<AllowPatch name="ACE_1" />
<AllowPatch name="NNEU_1" />
<AllowPatch name="CTER_2" />
...
...
@@ -168396,7 +168393,6 @@
<Bond atomName1="C14" atomName2="H14C" />
<ExternalBond atomName="C" />
<AllowPatch name="NTER_0" />
<AllowPatch name="PROP_0" />
<AllowPatch name="ACE_0" />
<AllowPatch name="NNEU_0" />
<AllowPatch name="CTER_2" />
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