On Tue, Jun 25, 2019 at 7:00 AM 徐祥 <[email protected]> wrote: > > Dear Votca user, > > I want to use csg_map to print out the coarse grained .dump file and then > using force matching with fix mscg in LAMMPS. But something strange happened > in the output file with fz part. > At the same time, I'm not sure whether the force in x and y direction are > correct or not. > > I'd really appriciate when anyone can give me advices on how to write the > force out to coarse grained dump file. Are the cg positions in the right spots? Have you tried to calculate the force by hand for one molecule to check the output?
Christoph > Sincerely > Xiang > > Command that I used: csg_map --top topol.xml --trj equil.dump --cg pa6.xml > --force --out cg-pa6.dump > > cg-pa6.dump: > ITEM: TIMESTEP > 0 > ITEM: NUMBER OF ATOMS > 14 > ITEM: BOX BOUNDS pp pp pp > 0 7.580733 > 0 7.580733 > 0 7.580733 > ITEM: ATOMS id type x y z vx vy vz fx fy fz > 1 0 1.494355 5.404279 2.907944 0.000000 0.000000 0.000000 12.592400 -8.377850 > 2364558032109094518889807635948683089570290241435415640820108792995599899436389788035156285502740606890601998922988529557877069609479960232025272358933154586821185153955592591638528.000000 > 2 1 2.243347 4.295022 4.439319 0.000000 0.000000 0.000000 13.479409 20.502260 > 0.000000 > 3 1 2.189802 5.142636 5.923261 0.000000 0.000000 0.000000 3.866210 -23.597252 > 0.000000 > 4 1 3.512938 6.026377 6.282445 0.000000 0.000000 0.000000 -9.861500 19.987040 > 0.000000 > 5 1 3.926211 7.069904 5.005361 0.000000 0.000000 0.000000 9.756520 -4.570800 > 0.000000 > 6 1 3.486172 0.987056 5.492920 0.000000 0.000000 0.000000 -3.419280 -4.679090 > 0.000000 > 7 2 4.307480 1.466052 6.723431 0.000000 0.000000 0.000000 -2.598060 -8.584390 > 0.000000 > 8 0 5.289278 4.682029 2.350134 0.000000 0.000000 0.000000 -14.249870 > 19.920390 0.000000 > 9 1 5.789601 4.273695 4.227886 0.000000 0.000000 0.000000 17.436400 > -18.399210 0.000000 > 10 1 6.045801 2.682748 4.436048 0.000000 0.000000 0.000000 -26.629610 > 23.138802 0.000000 > 11 1 7.252864 2.148874 3.534152 0.000000 0.000000 0.000000 18.012220 > -4.469040 0.000000 > 12 1 0.184249 0.859154 4.367202 0.000000 0.000000 0.000000 24.419730 > -7.101160 0.000000 > 13 1 0.196048 0.857591 6.080679 0.000000 0.000000 0.000000 -14.616470 > 15.636000 0.000000 > 14 2 0.946176 2.051363 6.933684 0.000000 0.000000 0.000000 -28.187900 > -19.405670 0.000000 > > -- > 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. > To view this discussion on the web visit > https://groups.google.com/d/msgid/votca/e686097e-e5d2-4ca0-8111-0d844c53553c%40googlegroups.com. > 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. To view this discussion on the web visit https://groups.google.com/d/msgid/votca/CAHG27e4ueX2k6mNOEe3PS8hmA3tDNWxd7Vh5t5Jfh-dRLKqHyg%40mail.gmail.com. For more options, visit https://groups.google.com/d/optout.
