Dear Amber users;
1) Is it necessary that Etot should be negative .... I have seen in
most of the querries and tutorial output, that Etot is negative.
I used the following input for equilibrium phase after heating from 0 - 300K
here is equilibrium input:
�&cntrl
� imin = 0, irest = 1, ntx = 7,
� ntb = 2, pres0 = 1.0, ntp = 1,
� taup = 2.0,
� cut = 10.0, ntr = 0,
� ntc = 2, ntf = 2,
� tempi = 300.0, temp0 = 300.0,
� ntt = 3, gamma_ln = 1.0,
� nstlim = 100000, dt = 0.002,
� ntpr = 100, ntwx = 100, ntwr = 1000
these last steps energy output values
NSTEP =��� 99900�� TIME(PS)
=���� 249.800� TEMP(K) =��
295.30� PRESS =�� -56.5
�Etot�� =����� 6133.5908�
EKtot�� =����� 3811.4443�
EPtot����� =�����
2322.1465
�BOND�� =������
635.3000� ANGLE�� =�����
1956.2672� DIHED�����
=������ 405.6718
�1-4 NB =������ 195.6267� 1-4
EEL =����� 4000.9903�
VDWAALS��� =���� -4121.3236
�EELEC� =����� -750.3858�
EHBOND� =��������
0.0000� RESTRAINT�
=�������� 0.0000
�EKCMT� =������ 673.1555�
VIRIAL� =������ 788.8184�
VOLUME���� =���� 94811.4804
���������������������������������������������������
Density���
=�������� 1.2381
�Ewald error estimate:�� 0.5658E-03
�------------------------------------------------------------------------------
�NSTEP =�� 100000�� TIME(PS)
=���� 250.000� TEMP(K) =��
299.31� PRESS =��� 59.6
�Etot�� =����� 6178.0066�
EKtot�� =����� 3863.0849�
EPtot����� =�����
2314.9217
�BOND�� =������
674.1848� ANGLE�� =�����
1878.4011� DIHED�����
=������ 425.5195
�1-4 NB =������ 189.5570� 1-4
EEL =����� 4010.5437�
VDWAALS��� =���� -4097.2245
�EELEC� =����� -766.0599�
EHBOND� =��������
0.0000� RESTRAINT�
=�������� 0.0000
�EKCMT� =������ 685.0976�
VIRIAL� =������ 563.0999�
VOLUME���� =���� 94823.4042
���������������������������������������������������
Density���
=�������� 1.2380
�Ewald error estimate:�� 0.1530E-03
Is there anything wrong in starting structures or input files??
please suggest
thanks and regards;
Jiomm
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Received on Sun Nov 15 2009 - 21:30:02 PST
