Re: [gmx-users] trjconv keeps asking for tpr

2012-01-06 Thread David van der Spoel
On 2012-01-06 09:10, Peter C. Lai wrote: In gromacs 4.5.4, trjconv keeps asking for a .tpr file even for things like -dump. Is this expected? Will it "screw up" the output if I am trying to dump an already modified .trr (like having used -center)? It needs it to print the atomnames in the output

Re: [gmx-users] trjconv keeps asking for tpr

2012-01-06 Thread Tsjerk Wassenaar
Hi Peter, The .tpr file is needed for the atom and residue names and numbers. Coordinates are read from the trajectory. Cheers, Tsjerk On Fri, Jan 6, 2012 at 9:13 AM, Peter C. Lai wrote: > > On 2012-01-06 02:10:49AM -0600, Peter C. Lai wrote: >> In gromacs 4.5.4, trjconv keeps asking for a .tp

Re: [gmx-users] trjconv keeps asking for tpr

2012-01-06 Thread Peter C. Lai
On 2012-01-06 02:10:49AM -0600, Peter C. Lai wrote: > In gromacs 4.5.4, trjconv keeps asking for a .tpr file even for things like > -dump. Is this expected? Will it "screw up" the output if I am trying to dump > an already modified .xtc (like having used -center)? Err, I mean can I give it the .tp

[gmx-users] trjconv keeps asking for tpr

2012-01-06 Thread Peter C. Lai
In gromacs 4.5.4, trjconv keeps asking for a .tpr file even for things like -dump. Is this expected? Will it "screw up" the output if I am trying to dump an already modified .trr (like having used -center)? -- == Peter C. Lai