[gmx-users] trajectory info
ntelll at gmail.com
Mon Dec 14 08:06:36 CET 2009
eqs 19/20 were implemented for motion.
The problem was the calculation of com of a molecule splited across
calc_xcm that does not check for this.
Problem solved with suggestion of Mark.
On Mon, Dec 14, 2009 at 8:04 AM, Omer Markovitch <omermar at gmail.com> wrote:
> See for example eq. 19 & 20 at JCP 129, 84505 (
> http://dx.doi.org/10.1063/1.2968608). Is this what you meant?
> On Mon, Dec 14, 2009 at 06:56, Mark Abraham <Mark.Abraham at anu.edu.au>wrote:
>> I think that the problem comes from pbc handling for molecules splited
>>> across boundaries - I expect : do something before calc_xcm.
>>> I could run trjconv before run tool, but I 'd like to use the original
>>> trajectories and handle them correctly.
>>> Any suggestion is appreciable.
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