AMBER Archive (2006)

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

From: a a (
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,

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