[AMBER] constant pH equilibration confusion

From: Sangita Kachhap <sangita.imtech.res.in>
Date: Sat, 19 Jun 2010 13:25:52 +0530 (IST)

Hello all
I am doing constant pH simulation using amber10.
I have minimized it using restriant on all hydrogen and generated restrt file.
Now I have to euqilibrat it with heating 0 - 300K.

Should I use restraint at this time if yes then what I should consider for it ?

Should I make restrt and cprestrt file during equilibration?

As cprestrt contains protonation state definitions, final protonation states
for restart (same format as cpin).

Anybody please suggest me.

With regard
Sangita Kachhap

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Received on Sat Jun 19 2010 - 01:00:03 PDT
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