Dear amber users£º
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 0.12566231540728257
This is greater than the requested maximum: 1.00000000000000002E-003
Can you tell me what is exactly the "Root-mean-square gradient of input coords" £¬otherwise£¬I want to know that how to set the value of that drms (Convergence criteria for minimized energy gradient) involved in nmode namelist variables ? Does it mean my calculation is wrong ?
my nmode input is
.GENERAL
VERBOSE 0
PARALLEL 0
PREFIX ts
PATH ./crd2
COMPLEX 1
RECEPTOR 1
LIGAND 1
COMPT ./comp.prmtop
RECPT ./pro.prmtop
LIGPT ./lig.prmtop
GC 0
AS 0
DC 0
MM 0
GB 0
PB 0
MS 0
NM 1
.NM
PROC 2
MAXCYC 10000000
DRMS 0.0001
IGB 0
SALTCON 0.05
EXTDIEL 80.0
SURFTEN 0.0072
DIELC 4
#
#.PROGRAMS
Can anyone help me?Thanks for your help in advance.
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Received on Mon May 12 2014 - 02:00:04 PDT
