2015-08-11 9:44 GMT-06:00 Rom <[email protected]>: > Hi guys, > > In the manual I am using, it states that csg_gmxtopol can only generate the > topology for the first molecule in the system, and if more molecules are > present, a special tpr file has to be prepared. > > This may sound really obvious, but how can one go about preparing this > special tpr to ensure they are all added, or is it simpler just to manually > add everything to the topology (My system is a mixture of 3 components, and > is quite complex, so I wasn't sure which way would be best for me to sort > this). I think what the manual tries to say is that you will need one tpr per molecule type. Another option could be use --map-ignore option to ignore all but one molecule type at the time.
In both cases you will have to merge the different topology files by hand into a bigger one. Christoph > > Many thanks to anyone who can help! > Rom > > -- > 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 http://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 http://groups.google.com/group/votca. For more options, visit https://groups.google.com/d/optout.
