Hi Xuegin,
You can change the requested maximum of the rms gradient by changing DRMS but it is not recommended to use higher values than 10^-3 for normal mode calculations.
So you need to increase MAXCYC here.
Cheers!
Hannes
-------- Original-Nachricht --------
> Datum: Tue, 26 Jan 2010 15:20:45 +0800 (CST)
> Von: xueqin pang <pangxueqintea.yahoo.com.cn>
> An: amber mail list <amber.ambermd.org>
> Betreff: [AMBER] problem with nmode
> Hello everyone,
>
> When doing nmode to calculate the entropy of my system, I get the
> nomde.out as follows:
> Root-mean-square gradient of input coords is 7.047073327510690E-003
> This is greater than the requested maximum: 1.000000000000000E-003
>
> my nmode input is:
> DIELC 4
> MAXCYC 100
> DRMS 0.0001
>
> So what can I do with it, change the MAXCYC? Since my system is extremely
> large and it takes quit long to do minimisation, can I change the requested
> maximum and where?
>
> Thanks for your help
>
> Xueqin
>
> DICP CAS
>
>
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Received on Tue Jan 26 2010 - 00:00:02 PST
