From: Jérôme Hénin (jerome.henin_at_ibpc.fr)
Date: Tue Jun 13 2017 - 10:32:23 CDT
There are many possible strategies.
1) writing a new C++ derived class of "colvarcomp".
2) writing a separate C code and calling it through a Tcl scripted variable
(may or may not give a significant performance improvement).
3) Depending on your specific variable, you might get good results with the
new expression parser that uses the Lepton library.
Check out the latest colvars and NAMD codes, and see "custom functions" in
On 12 June 2017 at 23:48, yjcoshc <yjcoshc_at_gmail.com> wrote:
> Is that means if I write a new CV then I should modify the colvarcomp.h
> and recomplie the whole NAMD?
> Can the colvars module load external .so file and calculate the CV?
> 在 2017年06月13日 11:38, Axel Kohlmeyer 写道:
> On Mon, Jun 12, 2017 at 11:14 PM, yjcoshc <yjcoshc_at_gmail.com> wrote:
>> Hello everyone,
>> Someone has asked me to write a new collective variable using the colvars
>> module in NAMD. Is there a C++ interface in colvars? I know how to
>> implement it in TCL but I am not familiar with TCL and C++ may be faster--f403043c34cc9248990551d925ca--
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