[votca] Re: Iterating selected potentials

What confounds me more is if I perform the very same procedure, i.e. IBI+MARTINI, on a system of single chain of polymer in water, this problem doesn't show up. On a system of multiple polymer chains in water, the error sprouts up almost immediately. If there was something wrong with the bond

[votca] Re: Iterating selected potentials

Yeah, you're right. Including the MARTINI L-J parameters directly would make more sense. But on doing this, I get the following error message: A tabulated bond interaction table number 1 is out of the table range: r 2.510421, between table indices 1255 and 1256, table length 1251 This doesn't

Re: [votca] Re: Iterating selected potentials

2015-11-13 1:59 GMT-07:00 Pallavi Banerjee : > Yeah, you're right. Including the MARTINI L-J parameters directly would make > more sense. > > But on doing this, I get the following error message: > > A tabulated bond interaction table number 1 is out of the

Re: [votca] Re: Iterating selected potentials

2015-11-12 0:15 GMT-07:00 Pallavi Banerjee : > Okay, I'll expound more on this. Yes, I want to do IBI on the > polymer-polymer interaction only, while keeping water-water and > polymer-water interactions fixed. I do a separate purely MARTINI run with > both

[votca] Re: Iterating selected potentials

Thanks, Christoph! I run the following script to prepare potentials for input to VOTCA. It would be a great help if you go through this once and see if things make sense. Here 'W_W' stands for Martini W_W interaction. The input (W_W.dist.tgt) is the rdf obtained from a separate MARTINI water

Re: [votca] Re: Iterating selected potentials

2015-11-11 2:38 GMT-07:00 Pallavi Banerjee : > Thanks, Christoph! > > I run the following script to prepare potentials for input to VOTCA. It > would be a great help if you go through this once and see if things make > sense. Here 'W_W' stands for Martini W_W

[votca] Re: Iterating selected potentials

Okay, I'll expound more on this. Yes, I want to do IBI on the polymer-polymer interaction only, while keeping water-water and polymer-water interactions fixed. I do a separate purely MARTINI run with both the polymer and water in the system. I obtain rdfs of W-W and polymer-W from this MARTINI