|Subject:||Re: [ESPResSo-users] Trapping lipids broken?|
|Date:||Wed, 20 Aug 2014 17:46:39 +0400|
|User-agent:||Mozilla/5.0 (X11; Linux x86_64; rv:31.0) Gecko/20100101 Thunderbird/31.0|
Any update on trapping lipids in mbtools?|
I found that trapped lipids are passed to the trap_mols of /share/espresso/packages/mbtools/utils/misc.tcl which calls
analyze set trapmol ...
which in turn is defined in tclcommand_analyze_set_parse_trapmol of ESPResSo sources: /src/tcl/topology_tcl.cpp. Reading its code doesn't helped me much: it seems that it calls set_molecule_trap, but I'm not sure.
I re-compiled ESPResSo with MOLFORCES_DEBUG. But it doesn't change the output, so I don't seem to understand how it helps to debug the issue.
On 07/21/2014 04:39 PM, Boris Kheyfets wrote:
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