Re: namd 2.12 and plumed 2.3

Date: Tue May 02 2017 - 11:02:33 CDT

The original patched code in ComputeMgr.C is:
   for(int i=0;i<3;i++) box[0][i]=spar->lattice.a()[i];
   for(int i=0;i<3;i++) box[1][i]=spar->lattice.b()[i];
   for(int i=0;i<3;i++) box[2][i]=spar->lattice.c()[i];
I am trying to change some lines according Giacomo's suggestions:
   for(int i=0;i<3;i++) box[0][i]=this->lattice->a()[i];
   for(int i=0;i<3;i++) box[1][i]=this->lattice->b()[i];
   for(int i=0;i<3;i++) box[2][i]=this->lattice->c()[i];
It compiles and runs. Is this enough? I don't have some good NPT test
case right now.

在 2017年05月02日 23:22, Vermaas, Joshua 写道:
> Just to complete the thread, this is the diff I cobbled together for
> adding Plumed to NAMD 2.11. I was happily oblivious to any barostat
> problems, so I'm keen to see what the differences would be.
> -Josh
> On 05/02/2017 08:50 AM, Giacomo Fiorin wrote:
>> OK, OK, I guess I owe you one from the very nice workshop in Münster..

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