Dear all,

I have a questions concerning MD free energy calculations using alchemical tranformation. I want to restrain the backbone of my protein which I mutate during TI. However, I do not know how to correctly generate position restrains. If I use the position restrain file, which I generated for the A state, following warning shows up:


WARNING 1 [file posre.itp, line 1470]:
  Some parameters for bonded interaction involving perturbed atoms are
  specified explicitly in state A, but not B - copying A to B

Can I ignore this warning, or do you have any suggestions for me?

All the best and thank you very much in advance

Johannes
--
Gromacs Users mailing list

* Please search the archive at 
http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting!

* Can't post? Read http://www.gromacs.org/Support/Mailing_Lists

* For (un)subscribe requests visit
https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a 
mail to gmx-users-requ...@gromacs.org.

Reply via email to