Author: bugman
Date: Wed Jul 11 16:59:51 2012
New Revision: 17230
URL: http://svn.gna.org/viewcvs/relax?rev=17230&view=rev
Log:
Updated the journal reference for the published lactose conformational search
scripts.
Modified:
trunk/sample_scripts/n_state_model/conformation_analysis_rdc+pcs.py
trunk/sample_scripts/n_state_model/local_min_search.py
Modified: trunk/sample_scripts/n_state_model/conformation_analysis_rdc+pcs.py
URL:
http://svn.gna.org/viewcvs/relax/trunk/sample_scripts/n_state_model/conformation_analysis_rdc%2Bpcs.py?rev=17230&r1=17229&r2=17230&view=diff
==============================================================================
--- trunk/sample_scripts/n_state_model/conformation_analysis_rdc+pcs.py
(original)
+++ trunk/sample_scripts/n_state_model/conformation_analysis_rdc+pcs.py Wed
Jul 11 16:59:51 2012
@@ -23,7 +23,7 @@
The reference for this script is:
- Erdelyi, M., d'Auvergne, E. J., Navarro-Vazquez, A., Leonov, A. and
Griesinger, C. (2011). Dynamics of the glycosidic bond. Conformational
space of lactose. Manuscript in preparation.
+ Erdelyi, M., d'Auvergne E., Navarro-Vazquez, A., Leonov, A., and
Griesinger, C. (2011) Dynamics of the Glycosidic Bond: Conformational Space
of Lactose. Chemistry-A European Journal, 17(34), 9368-9376
(http://dx.doi.org/10.1002/chem.201100854).
This should be used in combination with the local_min_search.py sample
script.
"""
@@ -41,7 +41,7 @@
# Create the data pipe.
pipe.create('lactose', 'N-state')
-# Load the structures.
+# Load all PDB structures from the current directory.
files = listdir(getcwd())
num = 1
for file in files:
@@ -69,10 +69,10 @@
deselect.spin(spin_id=':900@H18')
# Deselect the CH2 bonds.
-deselect.interatom(spin_id1=':UNK@C6', spin_id2=':UNK@H6')
-deselect.interatom(spin_id1=':UNK@C6', spin_id2=':UNK@H7')
-deselect.interatom(spin_id1=':UNK@C12', spin_id2=':UNK@H17')
-deselect.interatom(spin_id1=':UNK@C12', spin_id2=':UNK@H18')
+deselect.interatom(spin_id1=':900@C6', spin_id2=':900@H6')
+deselect.interatom(spin_id1=':900@C6', spin_id2=':900@H7')
+deselect.interatom(spin_id1=':900@C12', spin_id2=':900@H17')
+deselect.interatom(spin_id1=':900@C12', spin_id2=':900@H18')
# File list.
align_list = ['Dy', 'Tb', 'Tm', 'Er', 'Yb', 'Eu']
Modified: trunk/sample_scripts/n_state_model/local_min_search.py
URL:
http://svn.gna.org/viewcvs/relax/trunk/sample_scripts/n_state_model/local_min_search.py?rev=17230&r1=17229&r2=17230&view=diff
==============================================================================
--- trunk/sample_scripts/n_state_model/local_min_search.py (original)
+++ trunk/sample_scripts/n_state_model/local_min_search.py Wed Jul 11
16:59:51 2012
@@ -25,7 +25,7 @@
The reference for this script is:
- Erdelyi, M., d'Auvergne, E. J., Navarro-Vazquez, A., Leonov, A. and
Griesinger, C. (2011). Dynamics of the glycosidic bond. Conformational
space of lactose. Manuscript in preparation.
+ Erdelyi, M., d'Auvergne E., Navarro-Vazquez, A., Leonov, A., and
Griesinger, C. (2011) Dynamics of the Glycosidic Bond: Conformational Space
of Lactose. Chemistry-A European Journal, 17(34), 9368-9376
(http://dx.doi.org/10.1002/chem.201100854).
"""
r17230 - in /trunk/sample_scripts/n_state_model: conformation_analysis_rdc+pcs.py local_min_search.py