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README.md

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# Description:
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This code creates a classical force-field for a peptide containing
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4-Fluorinated Proline (non-natural) residues. (ACE-PRF-NME by default, can be changed in tleap_script.txt)
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4-Fluorinated Proline residues. (chooses ACE-PRF-NME by default, but can be changed in tleap_script.txt)
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Code supports the following 4-fluorinated prolines:
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* PRF is 4R-fluoro proline residue
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* PSF is 4S-fluoro proline residue
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As an example you may choose the following sequence (shown in snapshot below):
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ACE-GLY-GLY-PRF-GLY-GLY-NME
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* You can use the code for canonical peptides too.
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* Creates input files for gromacs or amber or charmm (or openMM).
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* Adds a TIP3P waterbox. (1nm^3 default, can be changed in tleap_script.txt)
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* All canonical amino acid residues are available too.
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* Code also adds a TIP3P waterbox. (1nm^3 default, can be changed in tleap_script.txt)
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* Creates force-field parameters and starting configurations for gromacs, amber and charmm (or openMM).
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* Creates a plumed.dat file that adds pucker correction for fluorinated proline residues.
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You can select a peptide of your choice by editing the tleap_script.txt file.
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* As an example you may choose the following sequence (shown in snapshot below):
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ACE-GLY-GLY-PRF-GLY-GLY-NME
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![Alt text](code.png/code.png.001.png?raw=true "Title")
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# Usage:

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