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 Mon Jan 25 2010 - 23:30:03 PST
