Re: [gmx-users] Computational Alanine Scanning

2010-05-18 Thread Lucio Ricardo Montero Valenzuela
, 2010 14:10 > Subject: [gmx-users] Computational Alanine Scanning > To: gmx-users@gromacs.org > > > --- > | > > > > > > > > > > Dear all, > > I'm trying use GROMACS to ca

Re: [gmx-users] Computational Alanine Scanning

2010-05-17 Thread Mark Abraham
- Original Message - From: Binh Khanh Mai Date: Tuesday, May 18, 2010 14:10 Subject: [gmx-users] Computational Alanine Scanning To: gmx-users@gromacs.org --- | > > > Dear all, >     I'm trying use GRO

[gmx-users] Computational Alanine Scanning

2010-05-17 Thread Binh Khanh Mai
Dear all, I'm trying use GROMACS to calculate binding free energy with MM-PBSA method and do Computational Alanine Scanning. After run MD and obtain pdb files, I use PYMOL to mutate one residue to Alanine to estimate the energy difference between 2 structures. My issue is that I don't kn