Hi
I am trying to do umbrella sampling with a 'MULTI_RMSD' collective variable. The cv.in file that I am using is-
&colvar
cv_type = 'MULTI_RMSD'
cv_ni = 21, cv_nr = 63,
cv_i = 3559, 3570, 3594, 3604, 3623, 3634, 3650, 3665, 3685, 3699, 3714, 3731, 3748, 3759, 3774, 3790, 3809, 3819, 3829, 3846, 3865
cv_r = 0.088, 4.560, 16.381,
-3.401, 5.586, 17.554,
-2.094, 7.148, 20.791,
0.836, 8.826, 18.931,
-1.442, 9.974, 16.042,
0.863, 8.610, 13.287,
-0.841, 7.321, 10.115,
0.414, 4.005, 8.819,
-0.314, 3.527, 5.062,
-1.832, 0.403, 3.491,
1.259,-1.215, 2.018,
3.312,-0.258, 5.098,
0.731,-1.937, 7.306,
0.692,-4.978, 4.975,
4.482,-5.540, 5.089,
4.645,-4.972, 8.829,
1.840,-7.415, 9.579,
3.141,-9.944, 7.030,
6.725,-10.412, 8.384,
8.022,-7.936, 10.970,
7.510,-9.920, 14.171
anchor_position = 0, 0.5, 0.5, 1
anchor_strangth = 20, 20
/
But I am getting an error message - ** NFE-Error ** : Cannot read &colvar namelist!
Could you please help me here and let me know if I am doing anything wrong?
Thanks a lot in advance
Best,
Saurov Hazarika,
Graduate Student,
Penn State, Chemistry
________________________________
From: Hazarika, Saurov <sqh5917.psu.edu>
Sent: Thursday, October 12, 2023 3:41 PM
To: amber.ambermd.org <amber.ambermd.org>
Subject: Request for help with colvar input file for umbrella sampling
Hi
I am trying to do umbrella sampling with a 'MULTI_RMSD' collective variable. The cv.in file that I am using is-
&colvar
cv_type = 'MULTI_RMSD'
cv_ni = 21, cv_nr = 63,
cv_i = 3559, 3570, 3594, 3604, 3623, 3634, 3650, 3665, 3685, 3699, 3714, 3731, 3748, 3759, 3774, 3790, 3809, 3819, 3829, 3846, 3865
cv_r = 0.088, 4.560, 16.381,
-3.401, 5.586, 17.554,
-2.094, 7.148, 20.791,
0.836, 8.826, 18.931,
-1.442, 9.974, 16.042,
0.863, 8.610, 13.287,
-0.841, 7.321, 10.115,
0.414, 4.005, 8.819,
-0.314, 3.527, 5.062,
-1.832, 0.403, 3.491,
1.259,-1.215, 2.018,
3.312,-0.258, 5.098,
0.731,-1.937, 7.306,
0.692,-4.978, 4.975,
4.482,-5.540, 5.089,
4.645,-4.972, 8.829,
1.840,-7.415, 9.579,
3.141,-9.944, 7.030,
6.725,-10.412, 8.384,
8.022,-7.936, 10.970,
7.510,-9.920, 14.171
anchor_position = 0, 0.5, 0.5, 1
anchor_strangth = 20, 20
/
But I am getting an error message - ** NFE-Error ** : Cannot read &colvar namelist!
Could you please help me here and let me know if I am doing anything wrong?
Thanks a lot in advance
Best,
Saurov Hazarika,
Graduate Student,
Penn State, Chemistry
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Received on Thu Oct 12 2023 - 13:00:03 PDT
