Dear Emanuel:
We need you to be much more specific.
1. What link?
2. Even though it might be in the link, you should still provide us
with a general protocol that you followed.
Chris.
-- original message --
I am using Gromacs to calculate solvation of free energy calculation.
First I tried the tutorial I found on the following link and run all
the simulations for different lambda values 36 run for both in water
and in vacuum and I got 25215.67 is gromacs calculate this in J or KJ?
Even if it in J its way far from the toluene solvation of free energy
(-3.1KJ/mol). I got some warnings while I was running the g_analyze
which says "tau2 is longer than the length of the data (100) invalid
fit (statistics might be bad) will fix tau2 at the total time 100", I
got this warning for few runs not for all the runs.
--
gmx-users mailing list gmx-users@gromacs.org
http://lists.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at http://www.gromacs.org/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/mailing_lists/users.php
