Skip to content
GitLab
Menu
Projects
Groups
Snippets
Loading...
Help
Help
Support
Community forum
Keyboard shortcuts
?
Submit feedback
Contribute to GitLab
Sign in
Toggle navigation
Menu
Open sidebar
tsoc
openmm
Commits
b1afd3dc
Commit
b1afd3dc
authored
May 02, 2025
by
Evan Pretti
Browse files
Update CHARMM36 to remove erroneously applied N-terminal proline patch
parent
a4f8921d
Changes
1
Hide whitespace changes
Inline
Side-by-side
Showing
1 changed file
with
1 addition
and
5 deletions
+1
-5
wrappers/python/openmm/app/data/charmm36_2024.xml
wrappers/python/openmm/app/data/charmm36_2024.xml
+1
-5
No files found.
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" />
Write
Preview
Markdown
is supported
0%
Try again
or
attach a new file
.
Attach a file
Cancel
You are about to add
0
people
to the discussion. Proceed with caution.
Finish editing this message first!
Cancel
Please
register
or
sign in
to comment