Date: Sat, 25 Apr 2020 13:10:52 +0000
Hi everyone
I am trying to minimize a 1P3 molecule in TIP3P water and this is my input file
Initial Minimization on Whole System
&cntrl
imin = 1,
igb = 0,
cut = 12,
ntmin = 2,
maxcyc = 2000,
ntb = 1,
ntr = 1, restraintmask = ':1P3', restraint_WT = 10,
/
I am using sander.MPI on 12 processors to run this minimization step...
I get this 1 page error, most of which I am unable to decipher
[cid:image001.png.01D61AE1.5EA78910]
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
(image/png attachment: 27F9FCD505C24E35968C23E69DBC290B.png)
