From: Michael Brunsteiner <[EMAIL PROTECTED]>
Reply-To: Discussion list for GROMACS users <[email protected]>
To: gmx users <[email protected]>
Subject: [gmx-users] free energies with tabulated potentials or PME
Date: Mon, 30 Oct 2006 14:56:10 -0800 (PST)
hi everybody,
Can somebody tell me whether free energy calcs (TI)
can be done in combination with user defined tabulated
potentials ? ... or in other words: is dU/dlamda
calculated numerically or analytically ?
This is not a question of numerical vs analytical.
dU/dlambda = dU_B - dU_A.
This only means you need to evaluate the energy twice
with a different set of parameters.
Free-energy as well as soft-core interactions are implemented
for all possible combinations.
I understand that in gmx-3.3.1 free energy + PME is
supported, has anybody tested this implementation in
terms of accuracy/speed ?
I have implemented that and it is only slightly slower
than without free energy.
I do not understand your question about accuracy.
There are no approximations, so it is fully accurate.
Berk.
_________________________________________________________________
Talk with your online friends with Messenger
http://www.join.msn.com/messenger/overview
_______________________________________________
gmx-users mailing list [email protected]
http://www.gromacs.org/mailman/listinfo/gmx-users
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to [EMAIL PROTECTED]
Can't post? Read http://www.gromacs.org/mailing_lists/users.php
