[gmx-users] Regarding error in ion neutralization step

2011-11-04 Thread kirubakaran palani
Dear All Could any one help me to solve this error in gromacs 4.5.5 version. I am running dynamics on apo protein and the protein shows negative charge of -6 (after choosing OPLS-AA force filed) and when i was neutralizing the -6 with +6 and generating the genion.tpr file there it shows No such

[gmx-users] Regarding error in ion neutralization step

2011-11-04 Thread kirubakaran palani
Dear All Could any one help me to solve this error in gromacs 4.5.5 version. I am running dynamics on apo protein and the protein shows negative charge of -6 (after choosing OPLS-AA force filed) and when i was neutralizing the -6 with +6 and generating the genion.tpr file there it shows No such

Re: [gmx-users] Regarding error in ion neutralization step

2011-11-04 Thread Mark Abraham
On 5/11/2011 1:05 AM, kirubakaran palani wrote: Dear All Could any one help me to solve this error in gromacs 4.5.5 version. I am running dynamics on apo protein and the protein shows negative charge of -6 (after choosing OPLS-AA force filed) and when i was neutralizing the -6 with +6 and