On Sat, Jan 17, 2015, Jinfeng Huang wrote:
> =========error infos========
> Either use a different thermostat or avoid using ibelly.
> ither use a different thermostat or avoid using ibelly.
> ==========================================
> However, when I doing the conventional MD with GB model and ntt=3 ,
> the conflict between ibelly and igb will not exist.
The conflict is between the thermostat (ntt) and belly (ibelly); it has
nothing to do with GB.
If the code allows you to carry out a conventional MD calculation with
ibelly=1 and ntt=3, that sounds like an error: that combination should never
be allowed.
It looks like you are using sander, but which version? To me, the code
appears to trap all uses of ibelly=1 and ntt=3 at the same time, and doesn't
depend on whether replica exchange is involved or not. Can you double-check
that you have an example where you don't get the above error message?
...thanks...dac
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Received on Sat Jan 17 2015 - 07:30:03 PST
