[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] Fmatch.xml query: single interactions vs all-at-once

2015-11-12 19:15 GMT-07:00 : > > Hello, Christoph > > In the appendix of the reference *Rühle V, Junghans C, Lukyanov A, et > al. Versatile object-oriented toolkit for coarse-graining applications[J]. > Journal of Chemical Theory and Computation, 2009, 5(12): 3211-3223.* >

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] Fmatch.xml query: single interactions vs all-at-once

My experience so far is that when parametrizing all interactions together of course mor memory is needed (a linear system of equations is solved for all degrees of freedom together). But if there is not enough memory, csg_fmatch crashes with an error of bad_alloc in the output. So if that not