Hi, Christoph, thanks for your quick answer.
> What version of VOTCA are you using? (Run "csg_call --version") The version I am using is 1.4.1. >The "step_000/A-A.dist.tgt" in your plot, doesn't seem to be the same as you send around. >Why is the one in the plot, so rough? I think the plot I sent in my previous message does not show it very well. The red curve is the target (which is not well visible under all the rest) and the brown one is the divergent result. I attach a new graph showing only target, convergent-looking curve at step 270, and divergent result at step 360. The bin size for the RDFs is 0.1 Angstroms. > Also, there are a bunch of files missing to test your system, so I cannot check. nut I would certainly start with harmonic potentials for the bonds. I started with harmonic potentials, but I changed to Boltzmann inverted ones to check whether that was the problem. >And if you are doing IBI on the non-bonded interactions only, you don't need a mapping file. I thought I needed it but, anyway, it was not affecting the coarse-graining, right? >Plus the pressure correction block should be somewhere inside an interaction block, but again make it simple and start without pressure correction. thanks, I take note of it. I attach the new figure with only three curves, including the target and diverged curves, and also the potentials and distributions required to run the simulations. I must insist that the problem I have also happened to me with no smoothing, averaging and pressure correction options, and with harmonic potentials instead of tables for the bonds and angles. I added these features sequentially to check whether any of them was causing the problem. I will redo the simplest example and post results and files here. In the meantime, what could possibly be causing the divergence? Kind regards. Javier El martes, 14 de agosto de 2018, 14:06:24 (UTC+1), Christoph Junghans escribió: > > On Tue, Aug 14, 2018 at 3:04 AM, <[email protected] <javascript:>> > wrote: > > Hello, > > > > I am trying to obtain the coarse-grained non-bonded potentials for a > > dodecane model of type ABBA with LAMMPS. I am no sure what I am doing > wrong > > since the RDFs seem to tend to converge to the target functions, and > after > > some steps they completely diverge. I tried smoothing the potentials, > and > > other tricks (averaging , scaling, pressure corrections, etc) but I am > not > > sure what I am doing wrong. > > > > I attach the RDFs functions for a number of steps, and the votca files I > am > > using. I hope you can give me any hint to continue. > What version of VOTCA are you using? (Run "csg_call --version") > > The "step_000/A-A.dist.tgt" in your plot, doesn't seem to be the same > as you send around. > Why is the one in the plot, so rough? > > Also, there are a bunch of files missing to test your system, so I > cannot check. nut I would certainly start with harmonic potentials for > the bonds. > And if you are doing IBI on the non-bonded interactions only, you > don't need a mapping file. > Plus the pressure correction block should be somewhere inside an > interaction block, but again make it simple and start without pressure > correction. > > Christoph > > > > Kind regards and thank you in advance. > > > > -- > > You received this message because you are subscribed to the Google > Groups > > "votca" group. > > To unsubscribe from this group and stop receiving emails from it, send > an > > email to [email protected] <javascript:>. > > To post to this group, send email to [email protected] > <javascript:>. > > Visit this group at https://groups.google.com/group/votca. > > For more options, visit https://groups.google.com/d/optout. > > > > -- > Christoph Junghans > Web: http://www.compphys.de > -- You received this message because you are subscribed to the Google Groups "votca" group. To unsubscribe from this group and stop receiving emails from it, send an email to [email protected]. To post to this group, send email to [email protected]. Visit this group at https://groups.google.com/group/votca. For more options, visit https://groups.google.com/d/optout.
A-A.dist.tgt
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A-B.dist.tgt
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B-B.dist.tgt
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angle_01.pot
Description: MS-Powerpoint presentation
bond_01.pot
Description: MS-Powerpoint presentation
bond_02.pot
Description: MS-Powerpoint presentation
