File tree Expand file tree Collapse file tree
Expand file tree Collapse file tree Original file line number Diff line number Diff line change 66
77# Description:
88
9- * This code creates a classical force-field for a peptide containing
9+ This code creates a classical force-field for a peptide containing
10104-Fluorinated Proline (non-natural) residues. (ACE-PRF-NME by default, can be changed in tleap_script.txt)
11+ Code supports the following 4-fluorinated prolines:
12+ * PRF is 4R-fluoro proline residue
13+ * PSF is 4S-fluoro proline residue
14+
15+ As an example you may choose the following sequence (shown in snapshot below):
16+ ACE-GLY-GLY-PRF-GLY-GLY-NME
17+
1118* You can use the code for canonical peptides too.
1219* Creates input files for gromacs or amber or charmm (or openMM).
1320* Adds a TIP3P waterbox. (1nm^3 default, can be changed in tleap_script.txt)
1421* Creates a plumed.dat file that adds pucker correction for fluorinated proline residues.
1522
23+ You can select a peptide of your choice by editing the tleap_script.txt file.
1624* As an example you may choose the following sequence (shown in snapshot below):
1725ACE-GLY-GLY-PRF-GLY-GLY-NME
1826
19- Code supports the following 4-fluorinated prolines:
20- * PRF is 4R-fluoro proline residue
21- * PSF is 4S-fluoro proline residue
22-
2327
24- You can select a peptide of your choice by editing the tleap_script.txt file.
2528
2629![ Alt text] ( code.png/code.png.001.png?raw=true " Title ")
2730
You can’t perform that action at this time.
0 commit comments