[gmx-users] Transition path sampling

2011-06-04 Thread Sanku M 
Hi ,
   I was wondering whether current GROMACS versions can perform transition path 
sampling to study rare events ?
Sanku
-- 
gmx-users mailing listgmx-users@gromacs.org
http://lists.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at 
http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
Please don't post (un)subscribe requests to the list. Use the 
www interface or send it to gmx-users-requ...@gromacs.org.
Can't post? Read http://www.gromacs.org/Support/Mailing_Lists

Re: [gmx-users] Transition path sampling

2011-06-04 Thread felmer...@uchile.cl 

Hey,

 

You could use the path collective variables included in PLUMED (you have to 
compile it with gromacs) or maybe if you know an eigenvector that describes the 
motion you are interested in (from PCA for instance) you could do some floodin 
through it.

 

best

 

Felipe
Mensaje original De: msank...@yahoo.com Fecha: 04-jun-2011 19:42 Para: 
gmx-users@gromacs.org Asunto: [gmx-users] Transition path sampling   

Hi ,
   I was wondering whether current GROMACS versions can perform transition path 
sampling to study rare events ?
Sanku




 -- 
gmx-users mailing listgmx-users@gromacs.org
http://lists.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at 
http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
Please don't post (un)subscribe requests to the list. Use the 
www interface or send it to gmx-users-requ...@gromacs.org.
Can't post? Read http://www.gromacs.org/Support/Mailing_Lists