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Valdes-Tresanco-MS / gmx_MMPBSA

gmx_MMPBSA is a new tool based on AMBER's MMPBSA.py aiming to perform end-state free energy calculations with GROMACS files.
https://valdes-tresanco-ms.github.io/gmx_MMPBSA/
GNU General Public License v3.0
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[Question]: Can gmx-MMPBSA carry out multi-residues mutation #180

Closed Paulie-ai closed 2 years ago

Paulie-ai commented 2 years ago

Bug summary

I would like calculate cas, res like "res 10, 11,13... etc" , how can i carry multi-residues mutation once. Moreover, can gmx-MMPBSA do other mutation except ala and gly?

Terminal output

none

Actual outcome

none

Expected outcome

none

Additional information

No response

Operating system

Linux

gmx_MMPBSA_ana Version

gmx_MMPBSA v1.4.3 based on MMPBSA version 16.0 and AmberTools 20

Python version

3.9

Installation

conda AmberTools + pip

marioernestovaldes commented 2 years ago

Unfortunately, neither of these options are available in gmx_MMPBSA... It only allows single mutations by either alanine or glycine...

cheers!

Paulie-ai commented 2 years ago

Thanks your for your reply!

------------------ 原始邮件 ------------------ 发件人: "Valdes-Tresanco-MS/gmx_MMPBSA" @.>; 发送时间: 2022年3月7日(星期一) 下午5:06 @.>; @.**@.>; 主题: Re: [Valdes-Tresanco-MS/gmx_MMPBSA] [Bug-gmx_MMPBSA_ana]: Can gmx-MMPBSA carry out multi-residues mutation (Issue #180)

Unfortunately, neither of these options are available in gmx_MMPBSA... It only allows single mutations by either alanine or glycine...

cheers!

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