From: vlad.cojocaru_at_mpi-muenster.mpg.de
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
Best
Vlad
On May 2, 2017 6:02:33 PM GMT+02:00, yjcoshc_at_gmail.com wrote:
>Hello,
>The original patched code in ComputeMgr.C is:
>if(spar->lattice.volume()>0.0){
> 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:
>if(this->lattice->volume()>0.0){
> 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.
>yjcoshc
>
>
>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..
-- Sent from my Android device with K-9 Mail. Please excuse my brevity.
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