Junghans wrote:
>
> On Thu, Feb 7, 2019 at 9:12 PM Zidan Zhang > wrote:
> >
> >
> > Dear Joshua,
> >
> > Problem solved by adding -DCMAKE_C_COMPILER=icc
> -DCMAKE_CXX_COMPILER=icpc.
> I think the original issue was a combination of
alling the master branch and not
> the stable? If there is not a specific feature you need, you might try
> cloning the stable branch instead. Also do you know what compiler and
> version you are using?
>
> On Thursday, February 7, 2019 at 3:43:04 PM UTC-7, Zidan Zhang wrote:
>&
alling the master branch and not
> the stable? If there is not a specific feature you need, you might try
> cloning the stable branch instead. Also do you know what compiler and
> version you are using?
>
> On Thursday, February 7, 2019 at 3:43:04 PM UTC-7, Zidan Zhang wrote:
>&
Dear all,
I am trying to install the newest version of VOTCA on cluster, the error
comes at the make step:
Scanning dependencies of target votca_tools_manpages
[ 0%] Built target votca_tools_manpages
Scanning dependencies of target gitversion
Current git revision is f00d0dd
[ 0%] Built target
can do currently.
Thank you and Vitalie for all the help!
Best regards,
Zidan
On Tuesday, 20 September 2016 19:13:49 UTC+2, Christoph Junghans wrote:
>
> 2016-09-20 2:11 GMT-06:00 Zidan Zhang <zhang...@gmail.com >:
> > Dear Christoph,
> > Thank you so much for you
Hi Jang,
If it's a two-component system rather than a copolymer system, you can try
KB-IBI and C-IBI, the coresponding refs are listed below:
http://dx.doi.org/10.1021/ct3000958
http://dx.doi.org/10.1063/1.4947253
Best,
Zidan
On Thursday, 29 September 2016 22:46:25 UTC+2, CHANG wrote:
>
> Dear
I think in the setting.xml file, you should set the value to
0.0.
On Tuesday, 27 September 2016 16:59:43 UTC+2, CHANG wrote:
>
> Dear Votca Users,
>
>
>Some of new RDFs during IBI do not come to zero at the beginning. Look
> at the figure attached. The green curve is the new RDF and the
Dear all,
When optimise the nonbonded interactions, some of them don't converge, like
shown in the picture. The system is a bulk system and has no crystal.
I have tried several solutions:
1. change the scale factor (1.0, 0.7, 0.5);
2. change the initial guess by using high temperature (default
Dear Christoph,
That's the answer I want, thank you so much again.
Best regards,
Zidan
On Sunday, April 10, 2016 at 4:08:43 AM UTC+2, Christoph Junghans wrote:
>
> 2016-04-09 15:55 GMT-06:00 Zidan Zhang <zhang...@gmail.com >:
>
> > Dear Christoph
> > Thank you so much
UTC+2, Christoph Junghans wrote:
>
> 2016-04-09 15:02 GMT-06:00 Zidan Zhang <zhang...@gmail.com >:
>
> > Dear all,
> > As mentioned in the title, does Votca support improper dihedrals in IBI
> > method? I have checked the manual, but found no answer.
> > Wh
onded
interactions could not be calculated because some atoms involved moved
further apart than the multi-body cut-off distance (1.20727 nm) or the
two-body cut-off distance (1.5 nm)".
But when I ignore the improper dihedrals, everything is OK for the IBI
iterations.
Thank you very much!
Zidan Zhan
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