Re: [gmx-users] Membrane protein insertion

2015-08-25 Thread Yasser Almeida Hernández
: Re: [gmx-users] Membrane protein insertion Message-ID: d200cd32.56fb%ucca...@live.ucl.ac.uk Content-Type: text/plain; charset=iso-8859-1 Hi, I used this method recently and I was experiencing the same errors. As Mark suggested, makes sure your protein survives an energy minimisation. My error

Re: [gmx-users] Membrane protein insertion

2015-08-24 Thread Nash, Anthony
Hi, I used this method recently and I was experiencing the same errors. As Mark suggested, makes sure your protein survives an energy minimisation. My error was a result of poor preparation of the .pdb file before running pdb2gmx. My .itp file contained a long bond between the C and N termini of

[gmx-users] Membrane protein insertion

2015-08-24 Thread Yasser Almeida Hernández
Hi all, I want to insert a membrane protein into a model bilayer and I've tried several methods. The more straightforward seems to be Memembed, which gives an orientation to the membrane. On the other hand this method only outputs the membrane as dummy balls. How to translate this orientation

Re: [gmx-users] Membrane protein insertion

2015-08-24 Thread Mark Abraham
Hi, Something isn't stable. Check that your membrane protein survives a vacuum EM (at least). And check your parameter settings for inflategro. Mark On Mon, Aug 24, 2015 at 9:53 AM Yasser Almeida Hernández yasser.almeida.hernan...@chemie.uni-hamburg.de wrote: Hi all, I want to insert a

Re: [gmx-users] Membrane protein insertion/orientation methods

2015-08-21 Thread Yasser Almeida Hernández
] Membrane protein insertion/orientation methods Message-ID: cago0fv_f342oxfcqtgrwn4s72bxhe+pa0e+kz4-uzgw9mou...@mail.gmail.com Content-Type: text/plain; charset=UTF-8 Hi there, Lambada + InflateGRO2 is a good combination. As for which method is the best one is difficult to say

[gmx-users] Membrane protein insertion/orientation methods

2015-08-21 Thread Yasser Almeida Hernández
Hi all, Among the methods available, which one is the best/more rigorous/popular for membrane protein insertion/orientation in model bilayers (InflateGRO, Memembed, g_membed, etc.)? Thanks in advance Yasser -- Yasser Almeida Hernández PhD student Institute of Biochemistry and Molecular

Re: [gmx-users] Membrane protein insertion/orientation methods

2015-08-21 Thread Catarina A. Carvalheda dos Santos
Hi there, Lambada + InflateGRO2 is a good combination. As for which method is the best one is difficult to say. If you read the articles you will have a nice idea of the pros and cons of each method and then you can decide by yourself. The only thing I can say is that after reading them all I

Re: [gmx-users] Membrane protein insertion/orientation methods

2015-08-21 Thread Tsjerk Wassenaar
Hi Yasser, InflateGRO and g_membed do not predict the insertion or orientation, but require the protein to be oriented already. With InflateGRO2, Christian Kandt also brought out LAMBADA which may help aligning a protein with the membrane. memembed is also an orientation predictor. However, I