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September 18, 2019

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Author Message
Donnie Berkholz
Posted on Friday, August 09, 2002 - 4:18 pm:   

It would be helpful to have a feature in the Pro edition which indicated which server a job was running on. The only way to do this currently seems to be to check the PID, SSH to each server, and see if that ID is running. Also, an administrative feature with a graph or listing of how much each server is being used would make a good addition.
schmidt
Posted on Monday, August 12, 2002 - 11:27 am:   

We will consider adding this feature to the next release of WebMO. The only reason the server is not currently displayed is to make sure that the job manager display fits nicely onto a reasonably-sized browser window at a moderate screen resolution. Perhaps this should be a setting in the preferences...
Anonymous
 
Posted on Tuesday, June 16, 2015 - 8:11 pm:   

PLease help me about following:

I have to calculate anharmonic force constants such the I should get all combinations of
i,j,k,l rather than some missings , as gaussian produces at default. this I have to do after changing one carbon of a large molecule by its isotope. my system has about 20 atoms and one of them is carbon-isotop. all other 19 atoms are normal atoms.

QUESTION 1: how do I get complete set of force constants rather than a subset.(means all combination of i,j,k,l)
while I calculate the cubic and quartic force constants, Only subsets are present in my log file. I could not see all combinations of i,j,k, l . It would be grat help if you please let me know how do I reproduce all the force constants, ( all combinations)

I have following :

%chk=AIB_4th_opt.chk
%nprocshared=8
%mem=390MW
# opt=(calcall,verytight) freq=(savenormalmodes,anharmonic)
amber=hardfirst scrf=check guess=tcheck geom=allcheck genchk

Titleve

0 1

C-CT(Iso=13) -3.99114400 0.60307800 2.72052000
C-CT -4.45606300 2.03785600 2.45587500
C-CT -4.49227700 0.28651300 4.12977600
C-C -2.46242700 0.44403500 2.63715400
O-O -1.76168100 1.36008100 2.20388700
N-N -1.96555400 -0.73943000 3.03677700
H-H -2.61871000 -1.42659200 3.38488500
C-CT -0.57763700 -1.17922600 2.938029



QUESTION 2


In my system only one carbon is its isotope. to calculate frequencies and force constants should I add readisotope opetion also?

Here only one carbon is its isotope but all another are general ones.

Please let me know. should I do following ?:::

%chk=AIB_4th_opt.chk
%nprocshared=8
%mem=390MW
# opt=(calcall,verytight) freq=(savenormalmodes,anharmonic, readisotope)
amber=hardfirst scrf=check guess=tcheck geom=allcheck genchk


( here attached is original file)
Anonymous
 
Posted on Tuesday, June 16, 2015 - 8:19 pm:   

PLease help me about following:

I have to calculate anharmonic force constants such the I should get all combinations of
i,j,k,l rather than some missings , as gaussian produces at default. this I have to do after changing one carbon of a large molecule by its isotope. my system has about 20 atoms and one of them is carbon-isotop. all other 19 atoms are normal atoms.

QUESTION 1: how do I get complete set of force constants rather than a subset.(means all combination of i,j,k,l)
while I calculate the cubic and quartic force constants, Only subsets are present in my log file. I could not see all combinations of i,j,k, l . It would be grat help if you please let me know how do I reproduce all the force constants, ( all combinations)

I have following :

%chk=AIB_4th_opt.chk
%nprocshared=8
%mem=390MW
# opt=(calcall,verytight) freq=(savenormalmodes,anharmonic)
amber=hardfirst scrf=check guess=tcheck geom=allcheck genchk

Titleve

0 1

C-CT(Iso=13) -3.99114400 0.60307800 2.72052000
C-CT -4.45606300 2.03785600 2.45587500
C-CT -4.49227700 0.28651300 4.12977600
C-C -2.46242700 0.44403500 2.63715400
O-O -1.76168100 1.36008100 2.20388700
N-N -1.96555400 -0.73943000 3.03677700
H-H -2.61871000 -1.42659200 3.38488500
C-CT -0.57763700 -1.17922600 2.938029



QUESTION 2


In my system only one carbon is its isotope. to calculate frequencies and force constants should I add readisotope opetion also?

Here only one carbon is its isotope but all another are general ones.

Please let me know. should I do following ?:::

%chk=AIB_4th_opt.chk
%nprocshared=8
%mem=390MW
# opt=(calcall,verytight) freq=(savenormalmodes,anharmonic, readisotope)
amber=hardfirst scrf=check guess=tcheck geom=allcheck genchk


( here attached is original file)

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