Re: namd 2.12 and plumed 2.3

Date: Tue May 02 2017 - 11:50:02 CDT

Like always with new patches, testing is needed .. we will test, but you probably should as well before running massive simulations


On May 2, 2017 6:02:33 PM GMT+02:00, wrote:
>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];
> cmd("setBox",&box[0][0]);
>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];
> cmd("setBox",&box[0][0]);
>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

Sent from my Android device with K-9 Mail. Please excuse my brevity.

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