Attachment available until 28 Apr 2019 Hi Christoph, Thank you very much for your help. I would be really grateful if you could have a look at the attached files. I cannot figure out why it does not work for me even tough I have created a file very similar to the one you suggested
Click to Download <https://www.icloud.com/attachment/?u=https%3A%2F%2Fcvws.icloud-content.com%2FB%2FAQjCRirAJk6p9pPTIDMO1Yk9qrlqAVxLFOpfcl8TGikXSahwdyeXL2q9%2F%24%7Bf%7D%3Fo%3DAv-rw1usKwCZxfLcaoi4yODw0ZzrMcFYxdeMVODsyw0-%26v%3D1%26x%3D3%26a%3DB2tkk5XiqOIvtpwn5LZym8zAxK5eAzzLSgEACAHIAP8NmNNlA3wiSg%26e%3D1556405493%26k%3D%24%7Buk%7D%26fl%3D%26r%3D824C3826-6ECE-4A6F-8AF9-C0333E299BCC-1%26ckc%3Dcom.apple.largeattachment%26ckz%3D604C16C8-05F6-4F5E-86F3-18494211DE34%26p%3D11%26s%3D8KVrIJsVuB_YGHAjeHuA1oITr7o&uk=HsrJ5frBuOX3Vmfn9W8cag&f=hexane.tar.gz&sz=87994370>hexane.tar.gz 88 MB Best regards Christianna > On 28 Mar 2019, at 7:06 PM, Christoph Junghans <[email protected] > <mailto:[email protected]>> wrote: > > > > On Thu, Mar 28, 2019 at 09:40 <[email protected] > <mailto:[email protected]>> wrote: > Hi, > > I have LAMMPS atomistic trajectory (.dump format). I have been trying to use > the csg_stat tool that generate the target distributions of the cg stystem > but I have not been able to decipher the way the topology.xml file has > to be written. Would it be possible that you provide an example on how this > file should be written for a molecule like hexane? > There were a couple of xml examples posted on this mailing list you can look > at and here is xml topology for water: > https://github.com/votca/csg/blob/master/src/tools/references/spce/topol.xml > <https://github.com/votca/csg/blob/master/src/tools/references/spce/topol.xml> > In addition, I would like to ask if it would be possible to perform force > matching given a .dump LAMMPS trajectory. > Yes, if the dump trajectory has forces stored in it. > > Christoph > > > Best regards, > Christianna Gatsiou > > -- > 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] > <mailto:[email protected]>. > To post to this group, send email to [email protected] > <mailto:[email protected]>. > Visit this group at https://groups.google.com/group/votca > <https://groups.google.com/group/votca>. > For more options, visit https://groups.google.com/d/optout > <https://groups.google.com/d/optout>. > -- > Christoph Junghans > Web: http://www.compphys.de <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] > <mailto:[email protected]>. > To post to this group, send email to [email protected] > <mailto:[email protected]>. > Visit this group at https://groups.google.com/group/votca > <https://groups.google.com/group/votca>. > For more options, visit https://groups.google.com/d/optout > <https://groups.google.com/d/optout>. -- 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.
