[AMBER] box size and SMD simulation

From: Ibrahim Said <saidibrahim569.gmail.com>
Date: Sun, 28 Jan 2018 20:18:46 +0200

Dear AMBER users
I am using Amber12 and I started to simulate the mechanical response of my
protein. At the beginning I applied a water box size of 400 x 500 x 950
Ang. Unfortuantely I got the following message
 "nfft1-3 too large! check on MAXNFFT in ew_bspline.f"
Then I decreased the dimension of the box to 100 x 300 x 450 Ang. the run
was Ok till the time reached 800 ps and then the unfolded protein become
longer than the dimensions of the box. Please, how can I get over these

all the best
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Received on Sun Jan 28 2018 - 10:30:02 PST
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