Re: [gmx-users] .gro file problem

2012-10-29 Thread Justin Lemkul
On 10/29/12 9:59 AM, Albert wrote: On 10/28/2012 09:06 PM, Justin Lemkul wrote: Visual inspection with a text editor should tell you what's wrong. Either the file is incomplete (i.e. header or box vectors missing) or the coordinates are large (indicating the system became unstable at some poin

Re: [gmx-users] .gro file problem

2012-10-29 Thread Albert
On 10/28/2012 09:06 PM, Justin Lemkul wrote: Visual inspection with a text editor should tell you what's wrong. Either the file is incomplete (i.e. header or box vectors missing) or the coordinates are large (indicating the system became unstable at some point). The fact that VMD loads the fil

Re: [gmx-users] .gro file problem

2012-10-28 Thread Justin Lemkul
On 10/28/12 12:57 PM, Albert wrote: hello: I finished a MD and it generate a .gro file: confout.gro However, I find that there is some problems: editconf -f confout.gro -o md.pdb it said: Program grompp, VERSION 4.5.5 Source code file: confio.c, line: 801 Fatal error: Something is wrong

[gmx-users] .gro file problem

2012-10-28 Thread Albert
hello: I finished a MD and it generate a .gro file: confout.gro However, I find that there is some problems: editconf -f confout.gro -o md.pdb it said: Program grompp, VERSION 4.5.5 Source code file: confio.c, line: 801 Fatal error: Something is wrong in the coordinate formatting of file md