Hi, AFAIR there was a bug in version < 1.3 which cause that only first molecule type was used to generate exclusion lists. If HPC administrator could not upgrade VOTCA the you have to install your own local copy (which is a pretty straightforward procedure).
Best, Jakub On 7 December 2015 at 14:26, Tom <[email protected]> wrote: > Hi, > > I've been doing IBI on a 50:50 mixture of octane and benzene (topology > attached), and I've had problems calculating RDFs with Votca 1.2.4 on our > HPC cluster, compared to using 1.3_rc1 on my own computer (see attached > RDFs). The spikes in the RDF from 1.2.4 are at the coarse-grained bond > length. All the input files are identical. > > I ran csg_dump --excl on both (see attached), and found that, in votca > 1.2.4, I'm only getting exclusions for the first 100 octane molecules, > while in votca 1.3_rc1, I'm getting exclusions for all the molecules. Since > 1.2.4 is the only version installed on the HPC cluster, does anyone know of > a way round this. > > Cheers, > Tom > > -- > 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. > -- 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.
