[gmx-users] Inaccurate time frame

2010-12-07 Thread Hsin-Lin Chiang
Hi, Mark, I'll adopt your suggestion. Thank you for your reply again. Sincerely yours, Hsin-Lin On 7/12/2010 6:01 PM, Hsin-Lin Chiang wrote: >/ />>/ Ah, sorry, I didn't read you well enough. />>/ />>/ I've just seen that GROMACS 4.5 introduced trjconv -round to address />>/ this kind of iss

Re: [gmx-users] Inaccurate time frame

2010-12-07 Thread Mark Abraham
On 7/12/2010 6:01 PM, Hsin-Lin Chiang wrote: Ah, sorry, I didn't read you well enough. I've just seen that GROMACS 4.5 introduced trjconv -round to address this kind of issue. I suppose you will find trjconv -round -split works for you. Mark Hi, Mark Thank you for your suggestion. I'm so

[gmx-users] Inaccurate time frame

2010-12-06 Thread Hsin-Lin Chiang
Ah, sorry, I didn't read you well enough. I've just seen that GROMACS 4.5 introduced trjconv -round to address this kind of issue. I suppose you will find trjconv -round -split works for you. Mark Hi, Mark Thank you for your suggestion. I'm sorry that my version is 4.0.5 I think I can use -

Re: [gmx-users] Inaccurate time frame

2010-12-06 Thread Mark Abraham
On 12/07/10, Hsin-Lin Chiang wrote: > > > > > > > > > > > Hi, Mark > > > > Thank you for your reply. > > I know -skip -sep is more robust. > > Since the definition talked about nr-th frame but not nr-th ps. > > > > -skip     int     1     On

[gmx-users] Inaccurate time frame

2010-12-06 Thread Hsin-Lin Chiang
Hi, Mark Thank you for your reply. I know -skip -sep is more robust. Since the definition talked about nr-th frame but not nr-th ps. -skip int 1 Only write every nr-th frame -[no]sep bool no Write each frame to a separate .gro, .g96 or .pdb file The problem is that -s

Re: [gmx-users] Inaccurate time frame

2010-12-06 Thread Mark Abraham
On 12/07/10, Hsin-Lin Chiang wrote: >  Hi, > > My time unit is 1ps and today I have 300ns data generated by parallel > simulation. > I use trjconv -split 1000 on my trajectory but get the truncated end at t= > 5000.0 > Theoretically it should stop at t= 1000.000 > I found that I don't ha

[gmx-users] Inaccurate time frame

2010-12-06 Thread Hsin-Lin Chiang
Hi, My time unit is 1ps and today I have 300ns data generated by parallel simulation. I use trjconv -split 1000 on my trajectory but get the truncated end at t= 5000.0 Theoretically it should stop at t= 1000.000 I found that I don't have t= 1000.0 frame but have t= 1000.6, 2000.0