subject:"\[gmx\-users\] LINCS problem with EM and Virtual sites"

Re: [gmx-users] LINCS problem with EM and Virtual sites

2012-03-07 Thread Mark Abraham

On 8/03/2012 5:05 AM, francesco oteri wrote: Hi gromacs users, I am tying to minimize a protein through grolacs 4.5.5 double precision. If I try to minimize it without virtual site, everythin goes fine but if I add virtual site through: pdb2gmx -vsite hydrogens -chainsep id -f Aqui_model.pdb

[gmx-users] LINCS problem with EM and Virtual sites

2012-03-07 Thread francesco oteri

Hi gromacs users, I am tying to minimize a protein through grolacs 4.5.5 double precision. If I try to minimize it without virtual site, everythin goes fine but if I add virtual site through: pdb2gmx -vsite hydrogens -chainsep id -f Aqui_model.pdb -ff charmm27 -water tip3p -posrefc 1000 -v -rtpr