Thank you! I think I was massively over complicating it, the --map-ignore option works brilliantly!
On Tuesday, 11 August 2015 18:02:51 UTC+1, Christoph Junghans wrote: > > 2015-08-11 9:44 GMT-06:00 Rom <[email protected] <javascript:>>: > > 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] <javascript:>. > > To post to this group, send email to [email protected] > <javascript:>. > > 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.
