AMBER Archive (2006)

Subject: AMBER: How to keep an hydrogen bond during an implicit MD calculation?

From: a a (patd_2_at_hotmail.com)
Date: Fri Dec 01 2006 - 04:35:31 CST

Dear Sir/Madam,

Could you mind to let me know if I could fix some of the hydrogen bond form
during a implicit solvent MD calculation?

I tried to fix the involved atoms as group and references to the inpcrd
file. However, the relative positions for the atoms are also fixed, while I
could like to only keep those hydrogen bonds unbreak but relax the
structures so that their relative positions could changes.

If yes, how can I do it? Please kindly advice.

Best regards,
Annie

_________________________________________________________________
No masks required! Use MSN Messenger to chat with friends and family.
http://go.msnserver.com/HK/25382.asp

-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu