Skip to content

Commit 041e7f8

Browse files
authored
Update README.md
1 parent fa77405 commit 041e7f8

1 file changed

Lines changed: 9 additions & 6 deletions

File tree

README.md

Lines changed: 9 additions & 6 deletions
Original file line numberDiff line numberDiff line change
@@ -6,22 +6,25 @@
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
1010
4-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):
1725
ACE-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

0 commit comments

Comments
 (0)