Re: [gmx-users] Structural features for LINCS application

2012-03-16 Thread Francesco Oteri
Il 16/03/2012 01:38, Mark Abraham ha scritto: On 16/03/2012 6:02 AM, Francesco Oteri wrote: Dear gromacs users, I am trying to simulate a protein (containing FeS cluster and a complex metal active site) using virtual site. I've to face a problem with LINCS. In particular, if I constrain only

[gmx-users] Structural features for LINCS application

2012-03-15 Thread Francesco Oteri
Dear gromacs users, I am trying to simulate a protein (containing FeS cluster and a complex metal active site) using virtual site. I've to face a problem with LINCS. In particular, if I constrain only h-bonds without using virtual site, simulation runs fine but constraining all-bonds,

Re: [gmx-users] Structural features for LINCS application

2012-03-15 Thread Mark Abraham
On 16/03/2012 6:02 AM, Francesco Oteri wrote: Dear gromacs users, I am trying to simulate a protein (containing FeS cluster and a complex metal active site) using virtual site. I've to face a problem with LINCS. In particular, if I constrain only h-bonds without using virtual site, simulation