File tree 1 file changed +4
-5
lines changed
1 file changed +4
-5
lines changed Original file line number Diff line number Diff line change 7
7
# Description:
8
8
9
9
This code creates a classical force-field for a peptide containing
10
- 4-Fluorinated Proline (non-natural) residues. (ACE-PRF-NME by default, can be changed in tleap_script.txt)
10
+ 4-Fluorinated Proline residues. (chooses ACE-PRF-NME by default, but can be changed in tleap_script.txt)
11
11
Code supports the following 4-fluorinated prolines:
12
12
* PRF is 4R-fluoro proline residue
13
13
* PSF is 4S-fluoro proline residue
14
14
15
15
As an example you may choose the following sequence (shown in snapshot below):
16
16
ACE-GLY-GLY-PRF-GLY-GLY-NME
17
17
18
- * You can use the code for canonical peptides too.
19
- * Creates input files for gromacs or amber or charmm (or openMM).
20
- * Adds a TIP3P waterbox. (1nm^3 default, can be changed in tleap_script.txt)
18
+ * All canonical amino acid residues are available too.
19
+ * Code also adds a TIP3P waterbox. (1nm^3 default, can be changed in tleap_script.txt)
20
+ * Creates force-field parameters and starting configurations for gromacs, amber and charmm (or openMM).
21
21
* Creates a plumed.dat file that adds pucker correction for fluorinated proline residues.
22
22
23
23
You can select a peptide of your choice by editing the tleap_script.txt file.
24
24
* As an example you may choose the following sequence (shown in snapshot below):
25
25
ACE-GLY-GLY-PRF-GLY-GLY-NME
26
26
27
27
28
-
29
28
![ Alt text] ( code.png/code.png.001.png?raw=true " Title ")
30
29
31
30
# Usage:
You can’t perform that action at this time.
0 commit comments