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 an ol
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:
>&
ng 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 g
way I 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 >:
> > Dear Christoph,
> > Thank you so much for your advices.
> > - I
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 V
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 re
The possible reason of mistaken the exclusions can be ignored, I have
already checked!
On Sunday, 18 September 2016 11:07:09 UTC+2, Zidan Zhang wrote:
>
> Dear All,
> As shown in enclosed material, I prepared a monomer system and a
> coresponding decamer system. For the coarse-grai
Dear Christoph,
Thank you so much for the additional tips.
Sincerely,
Zidan
On Tuesday, May 10, 2016 at 1:45:56 AM UTC+2, Christoph Junghans wrote:
>
>
>
> 2016-05-09 15:13 GMT-06:00 Zidan Zhang >:
>
>> Dear Christoph,
>> Thank you very much for your reply!
>>
May 8, 2016 at 10:44:52 PM UTC+2, Christoph Junghans wrote:
>
>
>
> 2016-05-08 12:07 GMT-06:00 Zidan Zhang >:
>
>> Dear all,
>> I think I find the problem, it's the different between g_rdf and the
>> csg_stat, after reading several threads, I think it wi
Dear all,
I think I find the problem, it's the different between g_rdf and the
csg_stat, after reading several threads, I think it will converge. When I
get the new data, I will update this thread. Thank you!
Best,
Zidan
On Sunday, May 8, 2016 at 7:12:42 PM UTC+2, Zidan Zhang wrote:
>
e runtime of every IBI step.
>
> In some exotic cases you just have to do more IBI steps.
>
> Best,
> Denis
>
> On Sunday, May 8, 2016 at 3:53:32 PM UTC+2, Zidan Zhang wrote:
>>
>> Dear all,
>> When optimise the nonbonded interactions, some of them don't c
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 458
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 >:
>
> > Dear Christoph
> > Thank you so much for the answer, I
UTC+2, Christoph Junghans wrote:
>
> 2016-04-09 15:02 GMT-06:00 Zidan Zhang >:
>
> > Dear all,
> > As mentioned in the title, does Votca support improper dihedrals in IBI
> > method? I have checked the manual, but found no answer.
> > When I include im
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
16 matches
Mail list logo