Re: [gmx-users] gromacs Query

thank you sir I have applied nstxout, nstvout, nstfout as zero and it is now working Thankyou On Fri, Apr 7, 2017 at 6:04 PM, Mark Abraham wrote: > Hi, > > On Fri, 7 Apr 2017 11:18 Aman Deep wrote: > > > sir, I didn't understand what is E

Re: [gmx-users] gromacs Query

Hi, On Fri, 7 Apr 2017 11:18 Aman Deep wrote: > sir, I didn't understand what is E here ??? > As Justin suggested, that was a typo for "maybe". and after removing nstxout still, it is not helping.. > I did not suggest doing that. I did ask what your GROMACS

Re: [gmx-users] gromacs Query

On 4/7/17 6:17 AM, Aman Deep wrote: sir, I didn't understand what is E here ??? I think Mark made a typo in writing the word "maybe" here. The point he was making is that you're trying to specify nstxtcout and nstxout-compressed, which is a mixture of syntax from different GROMACS

Re: [gmx-users] gromacs Query

sir, I didn't understand what is E here ??? and after removing nstxout still, it is not helping.. On Fri, Apr 7, 2017 at 1:25 PM, Mark Abraham wrote: > Hi, > > Which version of GROMACS is this? The only problem I can see is that you > are using both nstxtcout and

Re: [gmx-users] gromacs Query

Hi, Which version of GROMACS is this? The only problem I can see is that you are using both nstxtcout and its successor (don't), and may E that is confusing the parser. Mark On Fri, 7 Apr 2017 07:41 Aman Deep wrote: > sir, i am using this output control but still, it

Re: [gmx-users] gromacs Query

sir, i am using this output control but still, it is generating same space data ; Run parameters integrator = md; leap-frog integrator nsteps = 2500 ; 2 * 50 = 5 ps (50 ns) dt = 0.002 ; 2 fs ; Output control nstxout = 0

Re: [gmx-users] gromacs Query

Hi, If you ask for .trr output, you get it. Stop using non-zero nst*out mdp settings that you don't want. Mark On Mon, Apr 3, 2017 at 11:31 AM Aman Deep wrote: > sir, > > I have tried *nstxctout *but it still making trr file ... is there any > option to make only

Re: [gmx-users] gromacs Query

sir, I have tried *nstxctout *but it still making trr file ... is there any option to make only xtc file ??? On Mon, Apr 3, 2017 at 1:14 PM, Mark Abraham wrote: > Hi, > > See > http://www.gromacs.org/Documentation/How-tos/Reducing_Trajectory_Storage_ > Volume > >

Re: [gmx-users] gromacs Query

Hi, See http://www.gromacs.org/Documentation/How-tos/Reducing_Trajectory_Storage_Volume Mark On Mon, Apr 3, 2017 at 9:27 AM Aman Deep wrote: > sir is there any way to create only XTC file from mdrun only. the server on > which I am working is not providing enough

[gmx-users] gromacs Query

sir is there any way to create only XTC file from mdrun only. the server on which I am working is not providing enough space and my trr file is too much large. thank you -- Aman Deep MSc Bioinformatics Jamia Millia Islamia New Delhi - 110025 -- Gromacs Users mailing list * Please search the