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

From: a a <>
Date: Fri, 01 Dec 2006 18:35:31 +0800

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,

No masks required! Use MSN Messenger to chat with friends and family.

The AMBER Mail Reflector
To post, send mail to
To unsubscribe, send "unsubscribe amber" to
Received on Sun Dec 03 2006 - 06:07:47 PST
Custom Search